Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_toluene.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-108727.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= 108729. 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=toluene) ---------------------------------------------------------------------- 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=13,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00629 SCF Done: E(RAPFD) = -1794.25400432 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02413 -24.77660 -24.76115 -19.19537 -14.46013 Alpha occ. eigenvalues -- -14.39982 -14.39099 -14.37591 -14.35928 -10.31188 Alpha occ. eigenvalues -- -10.30668 -10.30556 -10.30203 -10.27630 -10.27387 Alpha occ. eigenvalues -- -10.26786 -10.26636 -10.26387 -10.26008 -10.25571 Alpha occ. eigenvalues -- -10.25175 -10.25082 -10.24803 -10.24678 -10.24558 Alpha occ. eigenvalues -- -10.24113 -10.24013 -10.23737 -10.23704 -10.23173 Alpha occ. eigenvalues -- -10.21264 -8.04063 -5.98709 -5.98340 -5.98070 Alpha occ. eigenvalues -- -1.26006 -1.24981 -1.10460 -1.06353 -1.01495 Alpha occ. eigenvalues -- -0.93146 -0.92627 -0.90363 -0.90206 -0.86486 Alpha occ. eigenvalues -- -0.85018 -0.84139 -0.82334 -0.79988 -0.78931 Alpha occ. eigenvalues -- -0.77825 -0.76008 -0.75470 -0.69418 -0.68212 Alpha occ. eigenvalues -- -0.66718 -0.65245 -0.64795 -0.63904 -0.62386 Alpha occ. eigenvalues -- -0.61358 -0.60817 -0.58143 -0.57868 -0.56217 Alpha occ. eigenvalues -- -0.55354 -0.55271 -0.54101 -0.53138 -0.51760 Alpha occ. eigenvalues -- -0.50678 -0.49755 -0.49525 -0.48733 -0.47937 Alpha occ. eigenvalues -- -0.47706 -0.47564 -0.46399 -0.45883 -0.45642 Alpha occ. eigenvalues -- -0.45204 -0.44968 -0.44470 -0.44097 -0.43871 Alpha occ. eigenvalues -- -0.42634 -0.42392 -0.41823 -0.41201 -0.39824 Alpha occ. eigenvalues -- -0.39719 -0.39351 -0.39130 -0.38327 -0.37930 Alpha occ. eigenvalues -- -0.37376 -0.37138 -0.36534 -0.35943 -0.35538 Alpha occ. eigenvalues -- -0.34491 -0.33845 -0.31964 -0.31306 -0.30191 Alpha occ. eigenvalues -- -0.29778 -0.29741 -0.28655 -0.28621 -0.27811 Alpha occ. eigenvalues -- -0.26662 -0.25574 -0.24741 Alpha virt. eigenvalues -- -0.07046 -0.04122 -0.02626 -0.02163 -0.00674 Alpha virt. eigenvalues -- 0.00360 0.01291 0.02862 0.03421 0.05972 Alpha virt. eigenvalues -- 0.07531 0.08378 0.09766 0.10010 0.10542 Alpha virt. eigenvalues -- 0.11574 0.12335 0.13045 0.13515 0.13935 Alpha virt. eigenvalues -- 0.14823 0.14854 0.15444 0.15865 0.16604 Alpha virt. eigenvalues -- 0.16877 0.17039 0.17515 0.17856 0.17923 Alpha virt. eigenvalues -- 0.18341 0.19235 0.19534 0.20286 0.21098 Alpha virt. eigenvalues -- 0.22105 0.22574 0.22924 0.23500 0.24437 Alpha virt. eigenvalues -- 0.25119 0.25661 0.26295 0.26752 0.28007 Alpha virt. eigenvalues -- 0.28385 0.29638 0.30042 0.31011 0.31878 Alpha virt. eigenvalues -- 0.32361 0.33122 0.33740 0.34705 0.36204 Alpha virt. eigenvalues -- 0.36634 0.38305 0.38769 0.39763 0.40443 Alpha virt. eigenvalues -- 0.43079 0.43685 0.44122 0.46718 0.47523 Alpha virt. eigenvalues -- 0.48725 0.49349 0.50007 0.50478 0.51244 Alpha virt. eigenvalues -- 0.51802 0.52758 0.53098 0.53352 0.53756 Alpha virt. eigenvalues -- 0.53925 0.54681 0.55129 0.55611 0.56089 Alpha virt. eigenvalues -- 0.56533 0.57061 0.57524 0.57873 0.58237 Alpha virt. eigenvalues -- 0.58399 0.58992 0.59158 0.59737 0.60029 Alpha virt. eigenvalues -- 0.60229 0.60697 0.61234 0.61893 0.62395 Alpha virt. eigenvalues -- 0.63551 0.63735 0.65195 0.65338 0.65765 Alpha virt. eigenvalues -- 0.66162 0.66591 0.67001 0.68114 0.68652 Alpha virt. eigenvalues -- 0.69900 0.70642 0.71002 0.71894 0.72897 Alpha virt. eigenvalues -- 0.73322 0.73765 0.74367 0.75060 0.76610 Alpha virt. eigenvalues -- 0.76846 0.77520 0.78208 0.78452 0.78855 Alpha virt. eigenvalues -- 0.79388 0.79592 0.80216 0.80825 0.81705 Alpha virt. eigenvalues -- 0.81837 0.82133 0.82467 0.83063 0.83768 Alpha virt. eigenvalues -- 0.83923 0.84693 0.84887 0.85175 0.86026 Alpha virt. eigenvalues -- 0.86863 0.87334 0.87926 0.88370 0.88441 Alpha virt. eigenvalues -- 0.88997 0.89465 0.90070 0.90908 0.91814 Alpha virt. eigenvalues -- 0.92368 0.92488 0.93555 0.94109 0.94504 Alpha virt. eigenvalues -- 0.95752 0.96147 0.96461 0.97884 0.98664 Alpha virt. eigenvalues -- 1.00094 1.00669 1.01489 1.01849 1.02083 Alpha virt. eigenvalues -- 1.04181 1.05581 1.06893 1.08493 1.09977 Alpha virt. eigenvalues -- 1.10783 1.10918 1.11330 1.12065 1.13338 Alpha virt. eigenvalues -- 1.13593 1.15390 1.16250 1.17519 1.17863 Alpha virt. eigenvalues -- 1.18736 1.19920 1.20590 1.20894 1.22054 Alpha virt. eigenvalues -- 1.22671 1.23626 1.24841 1.26568 1.26680 Alpha virt. eigenvalues -- 1.28033 1.29062 1.29860 1.30564 1.30902 Alpha virt. eigenvalues -- 1.32957 1.32981 1.34486 1.35114 1.35946 Alpha virt. eigenvalues -- 1.36358 1.36587 1.37308 1.37474 1.37552 Alpha virt. eigenvalues -- 1.38149 1.39065 1.40375 1.40929 1.42615 Alpha virt. eigenvalues -- 1.43276 1.43405 1.44255 1.45772 1.46894 Alpha virt. eigenvalues -- 1.47038 1.48442 1.49434 1.50398 1.50597 Alpha virt. eigenvalues -- 1.51169 1.52238 1.52340 1.54087 1.54702 Alpha virt. eigenvalues -- 1.55981 1.56705 1.59807 1.60426 1.62684 Alpha virt. eigenvalues -- 1.63506 1.65989 1.67238 1.68099 1.69367 Alpha virt. eigenvalues -- 1.70038 1.73474 1.74943 1.75169 1.75719 Alpha virt. eigenvalues -- 1.76477 1.77129 1.77875 1.78951 1.79860 Alpha virt. eigenvalues -- 1.79929 1.80335 1.81626 1.82071 1.82939 Alpha virt. eigenvalues -- 1.83286 1.84387 1.85108 1.85936 1.86746 Alpha virt. eigenvalues -- 1.87068 1.88367 1.88788 1.89856 1.90625 Alpha virt. eigenvalues -- 1.91448 1.91916 1.92720 1.93391 1.93543 Alpha virt. eigenvalues -- 1.94085 1.94197 1.95142 1.95808 1.96203 Alpha virt. eigenvalues -- 1.96422 1.96967 1.97516 1.98152 1.98871 Alpha virt. eigenvalues -- 2.00405 2.00968 2.02262 2.03248 2.04851 Alpha virt. eigenvalues -- 2.05071 2.06189 2.06454 2.07328 2.07877 Alpha virt. eigenvalues -- 2.09293 2.09951 2.10062 2.10987 2.11232 Alpha virt. eigenvalues -- 2.11815 2.13289 2.14473 2.15340 2.16323 Alpha virt. eigenvalues -- 2.16886 2.18198 2.20689 2.22372 2.22579 Alpha virt. eigenvalues -- 2.22917 2.23988 2.25218 2.26328 2.26671 Alpha virt. eigenvalues -- 2.27398 2.28067 2.28635 2.29443 2.30508 Alpha virt. eigenvalues -- 2.30747 2.32044 2.32469 2.32916 2.33270 Alpha virt. eigenvalues -- 2.35196 2.35421 2.36122 2.36722 2.37103 Alpha virt. eigenvalues -- 2.38951 2.39313 2.40014 2.40887 2.41201 Alpha virt. eigenvalues -- 2.41326 2.43284 2.44391 2.44758 2.45412 Alpha virt. eigenvalues -- 2.47431 2.48455 2.49057 2.49757 2.50065 Alpha virt. eigenvalues -- 2.50888 2.51682 2.52282 2.53170 2.53914 Alpha virt. eigenvalues -- 2.56059 2.56594 2.57298 2.57681 2.58436 Alpha virt. eigenvalues -- 2.59003 2.59823 2.61992 2.62820 2.63400 Alpha virt. eigenvalues -- 2.63806 2.64281 2.65292 2.65555 2.65734 Alpha virt. eigenvalues -- 2.66689 2.68843 2.69169 2.70059 2.70759 Alpha virt. eigenvalues -- 2.72161 2.73241 2.74808 2.75645 2.75763 Alpha virt. eigenvalues -- 2.77799 2.78056 2.80093 2.81563 2.82593 Alpha virt. eigenvalues -- 2.83603 2.83672 2.84908 2.86764 2.88010 Alpha virt. eigenvalues -- 2.89745 2.91255 2.91759 2.93371 2.95106 Alpha virt. eigenvalues -- 2.96507 2.97157 3.02478 3.04124 3.05106 Alpha virt. eigenvalues -- 3.05985 3.07348 3.08704 3.09395 3.13332 Alpha virt. eigenvalues -- 3.14649 3.17673 3.18584 3.19431 3.21863 Alpha virt. eigenvalues -- 3.23389 3.25211 3.26926 3.29468 3.33657 Alpha virt. eigenvalues -- 3.36054 3.36800 3.38677 3.39880 3.45790 Alpha virt. eigenvalues -- 3.47298 3.48353 3.49350 3.50091 3.51704 Alpha virt. eigenvalues -- 3.52876 3.58163 3.59367 3.78691 3.79638 Alpha virt. eigenvalues -- 3.83934 3.95993 4.04778 4.06597 4.07503 Alpha virt. eigenvalues -- 4.10701 4.12111 4.13613 4.15902 4.16459 Alpha virt. eigenvalues -- 4.19292 4.23656 4.26673 4.28365 4.31597 Alpha virt. eigenvalues -- 4.35089 4.39253 4.41189 4.43012 4.44691 Alpha virt. eigenvalues -- 4.46738 4.48833 4.54123 4.64426 4.65555 Alpha virt. eigenvalues -- 4.69401 4.76114 4.87876 4.91493 5.32525 Alpha virt. eigenvalues -- 5.76054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.296594 -0.000068 0.000000 -0.000459 -0.000012 -0.000004 2 F -0.000068 9.102147 0.000000 0.000018 -0.000026 -0.000001 3 F 0.000000 0.000000 9.084156 0.000000 -0.000000 -0.000000 4 O -0.000459 0.000018 0.000000 8.229816 -0.003970 0.002918 5 N -0.000012 -0.000026 -0.000000 -0.003970 6.742723 0.285534 6 N -0.000004 -0.000001 -0.000000 0.002918 0.285534 6.792636 7 N -0.000000 -0.000000 0.000000 -0.000103 -0.076691 -0.065955 8 N -0.081644 -0.000000 0.000000 -0.018073 -0.000028 -0.000041 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000500 -0.117376 0.465327 11 C 0.000000 0.000030 -0.000002 0.001156 0.369188 -0.106855 12 C 0.001545 -0.006725 0.000000 -0.059480 0.247449 -0.055721 13 C 0.001173 0.001715 -0.000033 0.233725 -0.056186 -0.002894 14 C -0.058270 -0.007774 0.000000 -0.047218 0.004217 -0.000012 15 C 0.001048 -0.000110 -0.000000 -0.006418 -0.000103 0.000000 16 C 0.308894 0.000281 -0.000000 -0.011021 0.000054 -0.000053 17 C 0.311880 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.084424 0.000000 0.000000 0.000546 -0.000001 -0.000000 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003282 -0.000000 -0.000000 0.000105 0.000000 -0.000007 21 C 0.000249 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000046 -0.000000 -0.000000 -0.000143 0.000000 0.000005 26 C -0.000238 -0.060747 0.003589 -0.051179 -0.004690 0.000066 27 C 0.000004 0.002893 -0.037969 -0.008900 0.000757 0.000046 28 C 0.000000 -0.000063 0.288267 0.000752 -0.000014 0.000002 29 C 0.000000 0.002928 -0.043156 -0.000008 0.000019 0.000000 30 C -0.000001 -0.042659 0.003323 -0.000062 -0.000001 0.000001 31 C -0.000026 0.278555 0.000113 0.003094 -0.001216 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005552 -0.049430 33 H -0.000000 -0.000144 -0.000001 0.000041 -0.044808 0.003085 34 H 0.001004 0.000002 0.000000 0.284591 -0.000784 0.003344 35 H -0.001825 0.016597 -0.000000 0.003432 0.000000 -0.000002 36 H -0.028907 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000060 -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 0.000180 0.000000 -0.000007 41 H 0.000000 -0.000014 -0.000785 0.015521 -0.000081 0.000017 42 H -0.000000 -0.000018 -0.000904 0.000000 0.000000 0.000000 43 H 0.000000 0.000067 -0.000018 0.000000 0.000000 0.000000 44 H 0.000136 0.014593 -0.000000 0.003281 -0.032887 0.002981 45 H -0.001049 0.000123 -0.000000 -0.002123 -0.033132 0.005672 46 H 0.000122 -0.000005 0.000000 0.012469 -0.000002 -0.000001 47 H 0.002405 -0.000002 0.000000 0.000185 0.000001 0.000000 48 H -0.000244 0.000064 -0.000000 0.000047 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081644 -0.000000 -0.000000 0.000000 0.001545 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006725 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000103 -0.018073 -0.000000 0.000500 0.001156 -0.059480 5 N -0.076691 -0.000028 -0.000000 -0.117376 0.369188 0.247449 6 N -0.065955 -0.000041 -0.000000 0.465327 -0.106855 -0.055721 7 N 6.750186 0.000000 0.000000 0.452357 0.508489 0.006172 8 N 0.000000 6.966680 -0.000000 0.000001 -0.000004 -0.005900 9 N 0.000000 -0.000000 6.727769 -0.000000 -0.000000 0.000000 10 C 0.452357 0.000001 -0.000000 4.718673 -0.126276 0.009215 11 C 0.508489 -0.000004 -0.000000 -0.126276 4.719793 -0.039129 12 C 0.006172 -0.005900 0.000000 0.009215 -0.039129 5.090096 13 C 0.000020 -0.002743 0.000000 0.000348 -0.004807 0.332832 14 C -0.000001 -0.061959 0.000000 0.000006 0.000164 -0.072309 15 C 0.000000 -0.005141 -0.000000 -0.000000 -0.000001 0.005315 16 C -0.000000 0.403261 0.000000 0.000002 -0.000012 -0.007634 17 C 0.000000 -0.102956 -0.000000 0.000000 0.000000 -0.000101 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-0.000031 35 H 0.000003 0.000732 0.000181 0.004759 -0.003139 -0.003281 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000089 0.000000 -0.000000 41 H 0.000010 -0.000027 -0.000018 0.000040 0.000002 -0.000011 42 H -0.004992 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.521285 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.532235 -0.020795 -0.000014 -0.000001 -0.000005 45 H -0.000000 -0.020795 0.517190 -0.000008 -0.000003 -0.000002 46 H 0.000000 -0.000014 -0.000008 0.535865 -0.026419 -0.024830 47 H -0.000000 -0.000001 -0.000003 -0.026419 0.554283 -0.026097 48 H -0.000001 -0.000005 -0.000002 -0.024830 -0.026097 0.543526 Mulliken charges: 1 1 S 0.328796 2 F -0.301658 3 F -0.296581 4 O -0.583179 5 N -0.283489 6 N -0.280642 7 N -0.502074 8 N -0.525215 9 N -0.512564 10 C 0.187069 11 C 0.274236 12 C -0.118697 13 C 0.244193 14 C -0.171266 15 C -0.375730 16 C 0.060537 17 C -0.397182 18 C 0.272803 19 C 0.274839 20 C 0.062572 21 C -0.151931 22 C -0.114070 23 C 0.048210 24 C -0.110154 25 C -0.139114 26 C -0.050344 27 C -0.178687 28 C 0.360078 29 C -0.184933 30 C -0.180672 31 C 0.326087 32 H 0.154844 33 H 0.173766 34 H 0.353901 35 H 0.163716 36 H 0.196482 37 H 0.150392 38 H 0.168104 39 H 0.169406 40 H 0.165432 41 H 0.182834 42 H 0.165361 43 H 0.166377 44 H 0.173078 45 H 0.180257 46 H 0.158225 47 H 0.145073 48 H 0.151512 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.328796 2 F -0.301658 3 F -0.296581 4 O -0.229278 5 N -0.283489 6 N -0.280642 7 N -0.502074 8 N -0.525215 9 N -0.512564 10 C 0.341913 11 C 0.448002 12 C 0.234638 13 C 0.244193 14 C -0.007550 15 C 0.079080 16 C 0.060537 17 C -0.200700 18 C 0.272803 19 C 0.274839 20 C 0.062572 21 C -0.001539 22 C 0.054035 23 C 0.048210 24 C 0.059253 25 C 0.026318 26 C -0.050344 27 C 0.004147 28 C 0.360078 29 C -0.019572 30 C -0.014294 31 C 0.326087 Electronic spatial extent (au): = 99686.7412 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.7150 Y= 0.6115 Z= -2.8279 Tot= 10.1367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.9574 YY= -190.6798 ZZ= -223.6162 XY= -79.8563 XZ= -74.7916 YZ= -7.3169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1271 YY= 13.4046 ZZ= -19.5318 XY= -79.8563 XZ= -74.7916 YZ= -7.3169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -280.9960 YYY= -4954.5635 ZZZ= -3743.2104 XYY= -838.5980 XXY= -1655.8120 XXZ= -1186.5896 XZZ= -850.8345 YZZ= -1538.2281 YYZ= -1185.5132 XYZ= -467.8224 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4131.9184 YYYY= -90475.7635 ZZZZ= -56260.4353 XXXY= -2073.2077 XXXZ= -2662.7134 YYYX= -9908.8693 YYYZ= -26607.3997 ZZZX= -10804.6046 ZZZY= -23504.9983 XXYY= -15875.8232 XXZZ= -10552.5957 YYZZ= -21394.2393 XXYZ= -8343.6830 YYXZ= -4212.6328 ZZXY= -4621.8776 N-N= 3.136216147762D+03 E-N=-1.047258883607D+04 KE= 1.781322299634D+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 0.000519004 -0.000328943 0.000298126 2 9 0.000720749 -0.000201669 -0.000315059 3 9 0.001634901 -0.000426246 -0.000829923 4 8 0.001784217 0.000140603 0.000400180 5 7 0.000681959 0.000999016 -0.001225812 6 7 0.000415350 0.000872852 -0.000769917 7 7 0.001471390 0.000011754 0.000663854 8 7 0.001149479 0.000126227 -0.000399345 9 7 0.000503894 -0.000249978 0.000416021 10 6 0.001684882 -0.000006397 0.001061775 11 6 -0.003060619 -0.001383415 -0.000048470 12 6 -0.001584537 -0.000467983 -0.000087168 13 6 -0.001150827 0.000284061 -0.000536003 14 6 -0.000022120 0.000291421 0.000046614 15 6 0.000148470 0.000104422 -0.000082996 16 6 -0.000938455 0.000255252 0.000191874 17 6 -0.000092360 -0.000032987 -0.000026095 18 6 -0.000308200 0.000185874 -0.000093920 19 6 -0.000796827 0.000434123 -0.000735830 20 6 -0.000158380 -0.000015346 -0.000126876 21 6 -0.000491662 0.000351364 0.000496036 22 6 -0.000027547 -0.000051779 0.000913876 23 6 -0.000227564 0.000120595 -0.000157562 24 6 0.000976189 -0.000380176 -0.000397753 25 6 0.000236409 -0.000025586 -0.000254978 26 6 -0.000103332 0.000128757 0.000294110 27 6 0.000357683 0.000103551 -0.000175038 28 6 -0.001984986 0.000478647 0.001103450 29 6 0.000304910 -0.000055461 -0.000237534 30 6 -0.000139521 0.000027404 0.000023136 31 6 -0.000511349 0.000164775 0.000185350 32 1 0.000208802 0.000006567 0.000128188 33 1 -0.000137369 -0.000025519 0.000242066 34 1 -0.000921184 -0.000954079 0.000397192 35 1 0.000202805 -0.000217197 0.000108012 36 1 -0.000215445 0.000112621 0.000042187 37 1 0.000131191 -0.000215596 0.000111572 38 1 -0.000312065 0.000130532 -0.000079571 39 1 -0.000097724 0.000022335 -0.000266680 40 1 0.000227457 -0.000170776 0.000043022 41 1 0.000003806 -0.000135170 -0.000259645 42 1 -0.000208847 0.000088469 -0.000038474 43 1 0.000133955 0.000006397 -0.000130028 44 1 0.000296992 -0.000151297 0.000306313 45 1 -0.000261133 0.000107896 -0.000218228 46 1 -0.000026071 -0.000236854 0.000032923 47 1 0.000110765 0.000203938 0.000033250 48 1 -0.000127135 -0.000027002 -0.000046222 ------------------------------------------------------------------- Cartesian Forces: Max 0.003060619 RMS 0.000599540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002586162 RMS 0.000391770 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00331 0.00500 0.00746 Eigenvalues --- 0.01187 0.01204 0.01268 0.01471 0.01682 Eigenvalues --- 0.01691 0.01691 0.01722 0.01753 0.01801 Eigenvalues --- 0.02007 0.02065 0.02067 0.02127 0.02135 Eigenvalues --- 0.02160 0.02169 0.02170 0.02178 0.02197 Eigenvalues --- 0.02199 0.02204 0.02207 0.02217 0.02226 Eigenvalues --- 0.02233 0.02244 0.02245 0.02273 0.02363 Eigenvalues --- 0.02460 0.02517 0.02550 0.04131 0.04383 Eigenvalues --- 0.04657 0.05050 0.05408 0.05571 0.05673 Eigenvalues --- 0.05808 0.05919 0.07307 0.09394 0.12726 Eigenvalues --- 0.15993 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16268 Eigenvalues --- 0.16497 0.17299 0.17689 0.21996 0.22000 Eigenvalues --- 0.22380 0.22968 0.23130 0.23498 0.23683 Eigenvalues --- 0.23948 0.24000 0.24598 0.24831 0.24971 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26525 0.27238 0.29162 Eigenvalues --- 0.30356 0.30912 0.32222 0.33238 0.34368 Eigenvalues --- 0.34427 0.34450 0.34580 0.34621 0.34643 Eigenvalues --- 0.35287 0.35358 0.35361 0.35391 0.35424 Eigenvalues --- 0.35436 0.35635 0.35859 0.35878 0.35898 Eigenvalues --- 0.36112 0.39838 0.40977 0.41583 0.42300 Eigenvalues --- 0.42771 0.43016 0.45303 0.45356 0.45502 Eigenvalues --- 0.46557 0.46671 0.46829 0.46977 0.47490 Eigenvalues --- 0.47708 0.47854 0.47994 0.49052 0.52037 Eigenvalues --- 0.52395 0.53363 0.54332 0.56902 0.58471 Eigenvalues --- 0.61767 0.63729 1.26110 RFO step: Lambda=-2.60423612D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03455228 RMS(Int)= 0.00024584 Iteration 2 RMS(Cart)= 0.00042781 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00026 0.00000 -0.00083 -0.00083 3.28551 R2 3.24382 -0.00041 0.00000 -0.00128 -0.00128 3.24253 R3 2.56616 -0.00080 0.00000 -0.00151 -0.00151 2.56466 R4 2.53480 0.00187 0.00000 0.00329 0.00329 2.53809 R5 2.64697 0.00130 0.00000 0.00286 0.00286 2.64983 R6 1.84223 0.00087 0.00000 0.00166 0.00166 1.84389 R7 2.54866 0.00099 0.00000 0.00160 0.00160 2.55026 R8 2.54755 -0.00165 0.00000 -0.00312 -0.00312 2.54444 R9 2.71774 0.00134 0.00000 0.00337 0.00337 2.72110 R10 2.49635 0.00020 0.00000 0.00036 0.00036 2.49671 R11 2.56604 0.00014 0.00000 0.00046 0.00046 2.56650 R12 2.49023 0.00259 0.00000 0.00421 0.00421 2.49444 R13 2.46123 0.00038 0.00000 0.00060 0.00060 2.46183 R14 2.59958 0.00027 0.00000 0.00059 0.00059 2.60017 R15 2.19699 0.00070 0.00000 0.00055 0.00055 2.19754 R16 2.04303 0.00025 0.00000 0.00069 0.00069 2.04371 R17 2.04273 -0.00012 0.00000 -0.00032 -0.00032 2.04240 R18 2.93835 -0.00000 0.00000 -0.00001 -0.00001 2.93833 R19 2.06259 -0.00040 0.00000 -0.00114 -0.00114 2.06144 R20 2.06294 -0.00020 0.00000 -0.00057 -0.00057 2.06237 R21 2.95482 -0.00051 0.00000 -0.00194 -0.00194 2.95289 R22 2.87260 0.00043 0.00000 0.00142 0.00142 2.87402 R23 2.89666 -0.00000 0.00000 -0.00001 -0.00001 2.89665 R24 2.83740 -0.00011 0.00000 -0.00033 -0.00033 2.83707 R25 2.06714 -0.00031 0.00000 -0.00089 -0.00089 2.06625 R26 2.06362 0.00011 0.00000 0.00032 0.00032 2.06394 R27 2.06616 -0.00020 0.00000 -0.00058 -0.00058 2.06558 R28 2.06578 0.00003 0.00000 0.00009 0.00009 2.06587 R29 2.59151 0.00013 0.00000 0.00024 0.00024 2.59176 R30 2.04241 0.00012 0.00000 0.00034 0.00034 2.04275 R31 2.77206 -0.00002 0.00000 -0.00007 -0.00007 2.77200 R32 2.70247 -0.00047 0.00000 -0.00114 -0.00114 2.70132 R33 2.64938 0.00064 0.00000 0.00142 0.00142 2.65080 R34 2.64890 0.00072 0.00000 0.00159 0.00159 2.65049 R35 2.61866 -0.00006 0.00000 -0.00012 -0.00012 2.61854 R36 2.05211 -0.00015 0.00000 -0.00043 -0.00043 2.05168 R37 2.64961 0.00058 0.00000 0.00129 0.00129 2.65090 R38 2.05093 -0.00004 0.00000 -0.00010 -0.00010 2.05084 R39 2.64792 0.00048 0.00000 0.00106 0.00106 2.64898 R40 2.62030 -0.00012 0.00000 -0.00026 -0.00026 2.62005 R41 2.05097 0.00001 0.00000 0.00003 0.00003 2.05100 R42 2.04992 -0.00001 0.00000 -0.00003 -0.00003 2.04989 R43 2.63509 0.00038 0.00000 0.00083 0.00083 2.63593 R44 2.63868 0.00010 0.00000 0.00023 0.00023 2.63891 R45 2.62289 -0.00005 0.00000 -0.00012 -0.00012 2.62277 R46 2.04656 -0.00003 0.00000 -0.00008 -0.00008 2.04647 R47 2.62372 -0.00006 0.00000 -0.00016 -0.00016 2.62356 R48 2.63003 -0.00008 0.00000 -0.00018 -0.00018 2.62985 R49 2.04972 0.00004 0.00000 0.00011 0.00011 2.04983 R50 2.61955 0.00017 0.00000 0.00036 0.00036 2.61991 R51 2.05045 -0.00004 0.00000 -0.00012 -0.00012 2.05032 A1 1.56259 0.00017 0.00000 0.00046 0.00046 1.56305 A2 1.86042 -0.00077 0.00000 -0.00479 -0.00479 1.85563 A3 1.91552 -0.00033 0.00000 -0.00178 -0.00178 1.91374 A4 2.10058 0.00101 0.00000 0.00441 0.00441 2.10499 A5 2.26117 -0.00068 0.00000 -0.00239 -0.00239 2.25878 A6 1.78255 0.00135 0.00000 0.00510 0.00510 1.78765 A7 1.78328 0.00056 0.00000 0.00325 0.00325 1.78653 A8 1.96359 -0.00052 0.00000 -0.00183 -0.00183 1.96176 A9 2.01515 -0.00141 0.00000 -0.00581 -0.00581 2.00934 A10 2.11981 0.00070 0.00000 0.00288 0.00288 2.12269 A11 2.14820 0.00071 0.00000 0.00293 0.00293 2.15112 A12 1.92817 -0.00017 0.00000 -0.00074 -0.00074 1.92743 A13 2.14363 -0.00011 0.00000 -0.00084 -0.00084 2.14279 A14 2.21139 0.00028 0.00000 0.00156 0.00156 2.21295 A15 1.94110 -0.00036 0.00000 -0.00133 -0.00133 1.93977 A16 1.91278 -0.00014 0.00000 -0.00244 -0.00244 1.91034 A17 1.85838 0.00038 0.00000 0.00397 0.00397 1.86235 A18 1.93055 0.00031 0.00000 0.00116 0.00115 1.93171 A19 1.91935 -0.00001 0.00000 0.00055 0.00055 1.91990 A20 1.89994 -0.00019 0.00000 -0.00187 -0.00186 1.89808 A21 1.92148 0.00009 0.00000 -0.00133 -0.00135 1.92013 A22 1.92890 -0.00042 0.00000 -0.00464 -0.00465 1.92425 A23 1.86861 0.00026 0.00000 0.00427 0.00428 1.87289 A24 1.91484 -0.00017 0.00000 -0.00280 -0.00282 1.91202 A25 1.89900 -0.00013 0.00000 0.00087 0.00088 1.89987 A26 1.93038 0.00039 0.00000 0.00387 0.00388 1.93425 A27 1.93621 0.00029 0.00000 0.00062 0.00061 1.93681 A28 1.91501 -0.00081 0.00000 -0.00644 -0.00644 1.90857 A29 1.89021 0.00026 0.00000 0.00324 0.00324 1.89345 A30 1.91551 0.00033 0.00000 0.00049 0.00048 1.91599 A31 1.91164 -0.00025 0.00000 0.00038 0.00038 1.91202 A32 1.89462 0.00018 0.00000 0.00178 0.00179 1.89641 A33 1.91638 0.00025 0.00000 0.00205 0.00204 1.91843 A34 1.93361 -0.00027 0.00000 -0.00238 -0.00238 1.93123 A35 1.92708 0.00007 0.00000 0.00067 0.00067 1.92775 A36 1.89999 -0.00005 0.00000 -0.00074 -0.00074 1.89925 A37 1.89182 -0.00001 0.00000 0.00128 0.00127 1.89309 A38 1.89416 0.00001 0.00000 -0.00085 -0.00085 1.89331 A39 1.98109 0.00019 0.00000 0.00081 0.00081 1.98189 A40 2.14705 0.00065 0.00000 0.00257 0.00256 2.14961 A41 2.15505 -0.00084 0.00000 -0.00339 -0.00340 2.15165 A42 1.92694 -0.00013 0.00000 -0.00066 -0.00066 1.92628 A43 2.11199 -0.00014 0.00000 -0.00093 -0.00093 2.11106 A44 2.24383 0.00027 0.00000 0.00166 0.00166 2.24550 A45 1.99046 0.00029 0.00000 0.00123 0.00123 1.99169 A46 2.08318 -0.00014 0.00000 -0.00061 -0.00061 2.08257 A47 2.20946 -0.00014 0.00000 -0.00060 -0.00060 2.20886 A48 2.11744 -0.00019 0.00000 -0.00081 -0.00081 2.11663 A49 2.08919 -0.00010 0.00000 -0.00045 -0.00045 2.08874 A50 2.07655 0.00030 0.00000 0.00126 0.00126 2.07781 A51 2.10785 -0.00019 0.00000 -0.00074 -0.00074 2.10711 A52 2.09504 0.00030 0.00000 0.00166 0.00166 2.09670 A53 2.08006 -0.00011 0.00000 -0.00088 -0.00088 2.07918 A54 2.09101 -0.00033 0.00000 -0.00138 -0.00138 2.08963 A55 2.10481 -0.00019 0.00000 -0.00150 -0.00150 2.10330 A56 2.08731 0.00052 0.00000 0.00289 0.00289 2.09020 A57 2.09369 -0.00027 0.00000 -0.00111 -0.00111 2.09258 A58 2.09723 -0.00044 0.00000 -0.00180 -0.00180 2.09544 A59 2.09226 0.00071 0.00000 0.00291 0.00291 2.09517 A60 2.09213 -0.00049 0.00000 -0.00213 -0.00213 2.09000 A61 2.08765 0.00053 0.00000 0.00287 0.00287 2.09052 A62 2.10341 -0.00005 0.00000 -0.00074 -0.00074 2.10267 A63 2.10649 0.00000 0.00000 0.00009 0.00009 2.10658 A64 2.07896 0.00029 0.00000 0.00176 0.00176 2.08072 A65 2.09772 -0.00029 0.00000 -0.00185 -0.00185 2.09586 A66 2.09785 0.00042 0.00000 0.00169 0.00169 2.09953 A67 2.13706 -0.00007 0.00000 -0.00028 -0.00028 2.13678 A68 2.04738 -0.00036 0.00000 -0.00132 -0.00132 2.04606 A69 2.09471 0.00001 0.00000 0.00008 0.00007 2.09478 A70 2.08446 0.00021 0.00000 0.00133 0.00132 2.08579 A71 2.10392 -0.00022 0.00000 -0.00135 -0.00135 2.10257 A72 2.07437 -0.00032 0.00000 -0.00127 -0.00127 2.07310 A73 2.07677 0.00004 0.00000 0.00016 0.00016 2.07693 A74 2.13204 0.00029 0.00000 0.00111 0.00111 2.13315 A75 2.06618 -0.00020 0.00000 -0.00097 -0.00097 2.06521 A76 2.09500 0.00033 0.00000 0.00193 0.00193 2.09692 A77 2.12201 -0.00013 0.00000 -0.00096 -0.00096 2.12105 A78 2.08173 0.00003 0.00000 0.00013 0.00013 2.08186 A79 2.12207 -0.00020 0.00000 -0.00121 -0.00121 2.12085 A80 2.07939 0.00017 0.00000 0.00108 0.00108 2.08047 A81 2.08528 -0.00024 0.00000 -0.00098 -0.00098 2.08429 A82 2.05352 0.00001 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00023 0.00000 0.00097 0.00097 2.14531 A84 3.13973 0.00004 0.00000 0.00235 0.00235 3.14207 A85 3.14472 -0.00007 0.00000 -0.00387 -0.00387 3.14085 D1 -0.00078 -0.00002 0.00000 -0.00181 -0.00181 -0.00260 D2 -3.14071 0.00007 0.00000 0.00504 0.00505 -3.13566 D3 0.00840 0.00001 0.00000 0.00107 0.00107 0.00946 D4 -3.10463 -0.00005 0.00000 -0.00155 -0.00155 -3.10618 D5 1.18929 0.00043 0.00000 0.03079 0.03079 1.22008 D6 -0.92880 0.00086 0.00000 0.03823 0.03822 -0.89058 D7 -3.03232 0.00047 0.00000 0.03358 0.03358 -2.99874 D8 0.01233 -0.00002 0.00000 -0.00125 -0.00125 0.01108 D9 3.04806 -0.00004 0.00000 0.00071 0.00071 3.04878 D10 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-0.00120 -0.00119 0.01281 D29 -3.14046 0.00001 0.00000 0.00023 0.00023 -3.14023 D30 0.88130 0.00053 0.00000 0.04381 0.04381 0.92512 D31 3.00776 -0.00004 0.00000 0.03534 0.03534 3.04310 D32 -1.16145 0.00024 0.00000 0.03891 0.03891 -1.12254 D33 3.01113 0.00033 0.00000 0.04060 0.04060 3.05173 D34 -1.14560 -0.00025 0.00000 0.03212 0.03212 -1.11348 D35 0.96838 0.00004 0.00000 0.03569 0.03569 1.00407 D36 -1.17290 0.00028 0.00000 0.03937 0.03937 -1.13353 D37 0.95356 -0.00029 0.00000 0.03089 0.03089 0.98445 D38 3.06754 -0.00001 0.00000 0.03446 0.03446 3.10200 D39 -1.02053 -0.00023 0.00000 -0.01202 -0.01202 -1.03255 D40 1.09888 -0.00017 0.00000 -0.01530 -0.01529 1.08359 D41 -3.11900 -0.00026 0.00000 -0.01492 -0.01492 -3.13392 D42 3.14064 0.00005 0.00000 -0.00549 -0.00550 3.13514 D43 -1.02313 0.00010 0.00000 -0.00877 -0.00877 -1.03190 D44 1.04217 0.00001 0.00000 -0.00839 -0.00840 1.03377 D45 1.04568 0.00008 0.00000 -0.00722 -0.00722 1.03846 D46 -3.11809 0.00014 0.00000 -0.01050 -0.01049 -3.12859 D47 -1.05279 0.00005 0.00000 -0.01012 -0.01012 -1.06291 D48 -0.04909 -0.00001 0.00000 0.01497 0.01497 -0.03412 D49 3.13921 -0.00004 0.00000 0.01264 0.01265 -3.13132 D50 2.02708 0.00017 0.00000 0.01624 0.01624 2.04332 D51 -1.06780 0.00014 0.00000 0.01392 0.01392 -1.05388 D52 -2.15167 0.00011 0.00000 0.01573 0.01572 -2.13595 D53 1.03663 0.00008 0.00000 0.01340 0.01340 1.05003 D54 0.99809 -0.00022 0.00000 0.00111 0.00111 0.99920 D55 3.09734 -0.00029 0.00000 -0.00000 -0.00000 3.09733 D56 -1.08689 -0.00041 0.00000 -0.00218 -0.00218 -1.08907 D57 -1.12103 0.00039 0.00000 0.00846 0.00846 -1.11257 D58 0.97821 0.00032 0.00000 0.00735 0.00735 0.98556 D59 3.07717 0.00020 0.00000 0.00517 0.00517 3.08234 D60 3.08377 0.00012 0.00000 0.00575 0.00575 3.08952 D61 -1.10017 0.00006 0.00000 0.00464 0.00463 -1.09553 D62 0.99879 -0.00006 0.00000 0.00246 0.00246 1.00125 D63 2.33916 0.00006 0.00000 0.01572 0.01572 2.35488 D64 -0.80060 0.00016 0.00000 0.02324 0.02324 -0.77736 D65 -1.81223 0.00011 0.00000 0.01263 0.01263 -1.79960 D66 1.33120 0.00020 0.00000 0.02015 0.02015 1.35135 D67 0.27659 0.00010 0.00000 0.01446 0.01446 0.29105 D68 -2.86317 0.00020 0.00000 0.02198 0.02198 -2.84119 D69 -0.01428 -0.00001 0.00000 -0.00020 -0.00020 -0.01448 D70 3.14128 -0.00003 0.00000 -0.00175 -0.00175 3.13953 D71 3.09600 0.00005 0.00000 0.00261 0.00262 3.09861 D72 -0.03162 0.00003 0.00000 0.00107 0.00107 -0.03055 D73 2.84878 0.00001 0.00000 0.00113 0.00114 2.84991 D74 -0.29227 0.00003 0.00000 0.00208 0.00208 -0.29019 D75 -0.30745 0.00003 0.00000 0.00277 0.00277 -0.30469 D76 2.83468 0.00005 0.00000 0.00372 0.00372 2.83840 D77 3.12862 0.00003 0.00000 0.00143 0.00143 3.13006 D78 -0.03686 0.00007 0.00000 0.00363 0.00363 -0.03323 D79 -0.01351 0.00001 0.00000 0.00049 0.00049 -0.01302 D80 3.10419 0.00006 0.00000 0.00269 0.00269 3.10688 D81 -3.13201 -0.00003 0.00000 -0.00158 -0.00158 -3.13359 D82 0.00313 -0.00005 0.00000 -0.00226 -0.00226 0.00087 D83 0.01012 -0.00001 0.00000 -0.00065 -0.00065 0.00946 D84 -3.13794 -0.00003 0.00000 -0.00133 -0.00133 -3.13927 D85 0.00699 0.00000 0.00000 0.00021 0.00021 0.00720 D86 3.13735 0.00002 0.00000 0.00090 0.00090 3.13825 D87 -3.11091 -0.00005 0.00000 -0.00200 -0.00200 -3.11291 D88 0.01945 -0.00003 0.00000 -0.00131 -0.00131 0.01814 D89 3.14119 -0.00001 0.00000 -0.00065 -0.00065 3.14055 D90 0.00305 -0.00002 0.00000 -0.00077 -0.00077 0.00228 D91 0.01072 -0.00003 0.00000 -0.00130 -0.00130 0.00942 D92 -3.12742 -0.00003 0.00000 -0.00142 -0.00142 -3.12885 D93 3.13866 0.00001 0.00000 0.00049 0.00049 3.13915 D94 -0.00083 0.00003 0.00000 0.00144 0.00144 0.00060 D95 -0.00639 0.00001 0.00000 0.00061 0.00061 -0.00578 D96 3.13730 0.00003 0.00000 0.00156 0.00156 3.13886 D97 -0.00027 0.00000 0.00000 0.00010 0.00010 -0.00017 D98 -3.13534 0.00002 0.00000 0.00078 0.00078 -3.13456 D99 3.13920 -0.00002 0.00000 -0.00085 -0.00085 3.13835 D100 0.00414 -0.00000 0.00000 -0.00018 -0.00018 0.00396 D101 -3.09797 -0.00004 0.00000 -0.00220 -0.00220 -3.10017 D102 0.02883 0.00006 0.00000 0.00223 0.00223 0.03107 D103 -0.00074 -0.00000 0.00000 0.00003 0.00003 -0.00072 D104 3.12606 0.00009 0.00000 0.00446 0.00446 3.13053 D105 -0.03498 0.00007 0.00000 0.00317 0.00317 -0.03181 D106 3.09508 0.00005 0.00000 0.00218 0.00218 3.09726 D107 -3.13114 0.00002 0.00000 0.00083 0.00083 -3.13030 D108 -0.00107 0.00000 0.00000 -0.00016 -0.00015 -0.00123 D109 3.14142 -0.00001 0.00000 -0.00057 -0.00057 3.14085 D110 0.00224 0.00000 0.00000 0.00003 0.00003 0.00227 D111 0.01478 -0.00011 0.00000 -0.00508 -0.00507 0.00971 D112 -3.12440 -0.00010 0.00000 -0.00447 -0.00447 -3.12887 D113 -3.14104 0.00002 0.00000 0.00063 0.00064 -3.14040 D114 -0.00148 0.00002 0.00000 0.00104 0.00104 -0.00044 D115 -0.00185 0.00000 0.00000 0.00003 0.00003 -0.00182 D116 3.13771 0.00001 0.00000 0.00043 0.00043 3.13814 D117 0.00003 -0.00000 0.00000 -0.00015 -0.00015 -0.00012 D118 3.14154 -0.00001 0.00000 -0.00047 -0.00047 3.14107 D119 -3.13950 -0.00001 0.00000 -0.00056 -0.00056 -3.14006 D120 0.00201 -0.00002 0.00000 -0.00088 -0.00088 0.00113 D121 3.13170 -0.00002 0.00000 -0.00076 -0.00076 3.13094 D122 0.00144 0.00000 0.00000 0.00022 0.00022 0.00166 D123 -0.00981 -0.00001 0.00000 -0.00044 -0.00044 -0.01025 D124 -3.14007 0.00001 0.00000 0.00053 0.00053 -3.13954 Item Value Threshold Converged? Maximum Force 0.002586 0.000002 NO RMS Force 0.000392 0.000001 NO Maximum Displacement 0.135386 0.000006 NO RMS Displacement 0.034568 0.000004 NO Predicted change in Energy=-1.329667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013732 7.938370 6.681750 2 9 0 -2.021523 10.821460 2.837119 3 9 0 2.441210 9.500057 0.043064 4 8 0 1.023236 8.370142 4.481828 5 7 0 1.082092 11.112998 5.119912 6 7 0 2.073333 10.816227 5.986297 7 7 0 2.760156 12.376723 4.500668 8 7 0 -0.533411 7.363543 6.463187 9 7 0 3.846894 4.352886 11.919143 10 6 0 3.053685 11.601387 5.576409 11 6 0 1.512279 12.035463 4.238466 12 6 0 -0.157470 10.380682 5.145259 13 6 0 -0.103283 9.153295 4.192212 14 6 0 -1.406731 8.306969 4.354916 15 6 0 -1.391505 7.091172 3.421533 16 6 0 -1.529631 7.851678 5.780239 17 6 0 -2.210601 7.269554 8.042593 18 6 0 -0.891384 7.034457 7.750355 19 6 0 3.042867 4.810654 11.214656 20 6 0 0.117125 6.472004 8.654945 21 6 0 -0.084782 6.442860 10.042774 22 6 0 0.869621 5.896491 10.885792 23 6 0 2.055291 5.373991 10.348194 24 6 0 2.272912 5.407946 8.963827 25 6 0 1.309428 5.953190 8.129139 26 6 0 0.045146 9.647959 2.761718 27 6 0 1.183027 9.328049 2.021075 28 6 0 1.335382 9.823173 0.733466 29 6 0 0.385776 10.642633 0.138325 30 6 0 -0.753963 10.969748 0.866819 31 6 0 -0.903601 10.471385 2.151862 32 1 0 4.012467 11.619427 6.076436 33 1 0 0.888964 12.421163 3.444220 34 1 0 0.852734 7.954225 5.347867 35 1 0 -2.264306 8.941536 4.115255 36 1 0 -2.745764 7.066044 8.959489 37 1 0 -0.986810 6.868783 10.471356 38 1 0 0.711130 5.878580 11.959262 39 1 0 3.192935 5.004767 8.552765 40 1 0 1.469318 5.976335 7.056483 41 1 0 1.947448 8.700386 2.462068 42 1 0 0.540758 11.013378 -0.869224 43 1 0 -1.528600 11.606469 0.452438 44 1 0 -0.977828 11.045378 4.871062 45 1 0 -0.304359 10.048097 6.174275 46 1 0 -0.508029 6.480553 3.620276 47 1 0 -2.284401 6.478791 3.571552 48 1 0 -1.362856 7.411954 2.376835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906921 0.000000 3 F 8.733121 5.428520 0.000000 4 O 4.617705 4.240823 4.794786 0.000000 5 N 5.412336 3.863750 5.497560 2.816713 0.000000 6 N 5.885911 5.165772 6.098332 3.057689 1.349539 7 N 7.602229 5.296290 5.314806 4.366914 2.190060 8 N 2.555423 5.226857 7.391282 2.713334 4.297982 9 N 9.346345 12.600155 13.019622 8.912073 9.978616 10 C 7.173076 5.819771 5.950514 3.970110 2.081848 11 C 6.575757 3.990656 4.989248 3.705802 1.346458 12 C 4.060040 2.999414 5.793187 2.424145 1.439946 13 C 4.018029 2.880746 4.879560 1.402231 2.471068 14 C 2.851749 3.000723 5.901032 2.434100 3.827958 15 C 3.738768 3.827990 5.648582 2.931035 5.017795 16 C 1.738618 4.209931 7.169373 2.910637 4.230052 17 C 1.715875 6.304660 9.518768 4.934374 5.844309 18 C 2.542309 6.305434 8.751440 4.016603 5.239116 19 C 8.186100 11.487426 12.130827 7.879077 8.983879 20 C 3.980703 7.572231 9.419924 4.673209 5.913244 21 C 4.702316 8.651275 10.757382 5.988843 6.885226 22 C 6.076485 9.868899 11.533444 6.866827 7.778333 23 C 6.761202 10.134672 11.107162 6.667557 7.824209 24 C 6.289636 9.234980 9.815993 5.515851 6.981501 25 C 4.972483 7.924693 8.902011 4.384797 5.977520 26 C 5.257954 2.377795 3.626855 2.355473 2.963558 27 C 6.423853 3.628408 2.350561 2.645453 3.577572 28 C 7.605877 4.085431 1.343098 4.032239 4.579161 29 C 7.854050 3.620850 2.353585 4.943337 5.051961 30 C 6.936082 2.347505 3.612159 4.794233 4.634698 31 C 5.602562 1.357158 4.071642 3.681938 3.628219 32 H 7.955127 6.894850 6.584993 4.694265 3.123860 33 H 6.768166 3.376174 4.744490 4.183949 2.134605 34 H 4.090117 4.773493 5.749242 0.975747 3.175282 35 H 2.855675 2.286195 6.247925 3.356903 4.113753 36 H 2.453743 7.218801 10.598667 5.996289 6.765550 37 H 4.428718 8.658860 11.288232 6.493752 7.136643 38 H 6.780078 10.729070 12.573943 7.887796 8.620525 39 H 7.115437 9.679519 9.653379 5.710155 7.317829 40 H 4.907927 7.311924 7.908807 3.543748 5.503232 41 H 6.557415 4.515788 2.595160 2.245586 3.692380 42 H 8.894228 4.509889 2.595020 5.987757 6.014376 43 H 7.380034 2.558499 4.512644 5.763824 5.370712 44 H 4.132432 2.297033 6.114524 3.363429 2.075999 45 H 3.471193 3.831886 6.740196 2.728080 2.041554 46 H 4.216207 4.663418 5.532799 2.580231 5.122200 47 H 3.512211 4.412172 6.626437 3.917432 5.933512 48 H 4.640560 3.502918 4.927228 3.323034 5.215359 6 7 8 9 10 6 N 0.000000 7 N 2.261409 0.000000 8 N 4.352421 6.311184 0.000000 9 N 8.950919 10.981654 7.616992 0.000000 10 C 1.321202 1.358133 5.622540 9.664378 0.000000 11 C 2.203686 1.320001 5.564267 11.111490 2.086731 12 C 2.423536 3.593358 3.313819 9.912353 3.462301 13 C 3.274407 4.322605 2.923278 9.917322 4.227955 14 C 4.590057 5.826413 2.469322 10.022618 5.678076 15 C 5.697294 6.807193 3.172093 10.351252 6.689189 16 C 4.670370 6.365187 1.302746 8.878891 5.925255 17 C 5.929531 7.958444 2.305715 7.760659 7.249796 18 C 5.118910 7.241134 1.375952 6.857178 6.414551 19 C 8.021386 10.119436 6.471743 1.162889 8.826324 20 C 5.460834 7.688261 2.453944 5.390438 6.664184 21 C 6.343406 8.603449 3.723219 4.831856 7.510578 22 C 7.046828 9.291790 4.866228 3.509228 8.093548 23 C 6.974554 9.150337 5.074739 2.592369 7.908678 24 C 6.176975 8.289817 4.237099 3.510621 7.102318 25 C 5.368841 7.518790 2.856667 4.833615 6.439021 26 C 3.984508 4.223906 4.387956 11.240530 4.559570 27 C 4.327852 4.234398 5.151486 11.393866 4.616040 28 C 5.396569 4.768900 6.509368 12.702405 5.437711 29 C 6.089069 5.260683 7.183399 13.795938 6.132675 30 C 5.850319 5.247234 6.661283 13.678618 6.089121 31 C 4.866616 4.750823 5.327593 12.466074 5.353928 32 H 2.100832 2.150541 6.239161 9.325623 1.081487 33 H 3.231208 2.149283 6.059441 12.069414 3.147107 34 H 3.176241 4.890245 1.874631 8.069467 4.265935 35 H 5.082359 6.098710 3.316451 10.922597 6.122973 36 H 6.791718 8.854352 3.348811 7.719061 8.102356 37 H 6.712864 8.945741 4.063960 5.638308 7.917301 38 H 7.868435 10.102228 5.827593 3.487459 8.887007 39 H 6.450840 8.423333 4.880145 3.490718 7.238334 40 H 4.993464 7.011664 2.507443 5.651010 6.028436 41 H 4.112520 4.281569 4.893952 10.580402 4.397577 42 H 7.027505 5.968264 8.260714 14.793073 6.943108 43 H 6.649963 5.947679 7.424415 14.594373 6.874042 44 H 3.256662 3.985247 4.035874 10.850937 4.130347 45 H 2.505749 4.196988 2.709754 9.092405 3.747881 46 H 5.573110 6.798599 2.976988 9.610593 6.537217 47 H 6.605618 7.816419 3.494325 10.573293 7.665220 48 H 6.035287 6.794029 4.169964 11.294026 6.877097 11 12 13 14 15 11 C 0.000000 12 C 2.519650 0.000000 13 C 3.304402 1.554899 0.000000 14 C 4.736650 2.546680 1.562600 0.000000 15 C 5.791836 3.913432 2.550650 1.532841 0.000000 16 C 5.397623 2.946504 2.500101 1.501313 2.482125 17 C 7.144586 4.721124 4.776474 3.914255 4.696481 18 C 6.566660 4.303763 4.215562 3.662496 4.357986 19 C 10.159124 8.837701 8.835809 8.892648 9.251875 20 C 7.239049 5.260330 5.210940 4.917264 5.481600 21 C 8.216921 6.284694 6.447936 6.129778 6.780020 22 C 9.071214 7.356399 7.507152 7.324242 7.890191 23 C 9.055322 7.552073 7.539145 7.517137 7.925134 24 C 8.175058 6.724308 6.514772 6.571619 6.854067 25 C 7.223056 5.536968 5.266481 5.211771 5.545413 26 C 3.167561 2.501840 1.520867 2.538598 3.006074 27 C 3.515014 3.558861 2.529618 3.632667 3.686885 28 C 4.148560 4.690771 3.805445 4.788837 4.703769 29 C 4.474388 5.043126 4.346412 5.142767 5.152772 30 C 4.199954 4.359799 3.844623 4.436589 4.687897 31 C 3.554819 3.086319 2.557518 3.129103 3.643618 32 H 3.130839 4.448590 5.154755 6.580555 7.533692 33 H 1.080793 2.855191 3.496141 4.798559 5.797401 34 H 4.280452 2.636144 1.920228 2.493103 3.080947 35 H 4.883663 2.751510 2.172737 1.093410 2.160296 36 H 8.069332 5.677538 5.836631 4.953281 5.701194 37 H 8.472836 6.433394 6.739975 6.297265 7.064931 38 H 9.907560 8.213040 8.468418 8.258843 8.876051 39 H 8.418341 7.192828 6.862198 7.048646 7.190252 40 H 6.682522 5.069269 4.557433 4.582792 4.758155 41 H 3.803643 3.801787 2.721033 3.871456 3.828675 42 H 5.298775 6.087843 5.430730 6.197500 6.126005 43 H 4.874935 5.040349 4.694199 5.111838 5.405759 44 H 2.753376 1.090868 2.192179 2.819441 4.231786 45 H 3.316196 1.091359 2.183959 2.748967 4.183645 46 H 5.943133 4.202317 2.763056 2.164060 1.092192 47 H 6.762851 4.714355 3.506489 2.173982 1.093059 48 H 5.754034 4.234438 2.813252 2.171585 1.093213 16 17 18 19 20 16 C 0.000000 17 C 2.433276 0.000000 18 C 2.226335 1.371498 0.000000 19 C 7.725830 6.611135 5.694297 0.000000 20 C 3.588766 2.535620 1.466877 4.227549 0.000000 21 C 4.716095 3.033686 2.501155 3.717472 1.402741 22 C 5.970413 4.410992 3.771879 2.451570 2.423663 23 C 6.313225 5.206418 4.264834 1.429479 2.798073 24 C 5.528688 4.941269 3.759098 2.452717 2.423849 25 C 4.145099 3.759110 2.481167 3.718953 1.402579 26 C 3.849418 6.215532 5.709114 10.190094 6.694924 27 C 4.865131 7.211990 6.510638 10.410947 7.300780 28 C 6.129030 8.515768 7.872240 11.742921 8.687020 29 C 6.579468 8.977543 8.520157 12.796766 9.486788 30 C 5.870751 8.203960 7.930225 12.626484 9.035674 31 C 4.518838 6.830862 6.569304 11.390906 7.702404 32 H 6.708093 7.843070 6.918939 8.584918 6.951141 33 H 5.673339 7.569109 7.122432 11.087778 7.946061 34 H 2.423453 4.136949 3.108034 7.006992 3.697955 35 H 2.121252 4.268769 4.328489 9.779150 5.690219 36 H 3.493398 1.080979 2.213984 6.609146 2.939687 37 H 4.823620 2.749031 2.727710 4.585487 2.162280 38 H 6.862540 5.080514 4.649624 2.670563 3.409326 39 H 6.172069 5.881134 4.630893 2.673176 3.409375 40 H 3.760240 4.023262 2.678432 4.596224 2.151557 41 H 4.880639 7.104851 6.228986 9.640423 6.831362 42 H 7.648413 10.050208 9.601041 13.811390 10.559988 43 H 6.517969 8.768376 8.635331 13.524303 9.815920 44 H 3.366127 5.082833 4.938147 9.761095 6.035930 45 H 2.545744 3.852879 3.451182 8.002510 4.372621 46 H 2.754831 4.803973 4.184653 8.548218 5.073341 47 H 2.707914 4.541031 4.439781 9.464646 5.622123 48 H 3.435743 5.730599 5.407357 10.211966 6.518322 21 22 23 24 25 21 C 0.000000 22 C 1.385671 0.000000 23 C 2.411571 1.402794 0.000000 24 C 2.791754 2.429372 1.401778 0.000000 25 C 2.417766 2.792092 2.411636 1.386469 0.000000 26 C 7.956338 8.986315 8.936560 7.836250 6.637691 27 C 8.618544 9.510890 9.259392 8.047166 6.979549 28 C 10.005328 10.895205 10.618686 9.386801 8.347061 29 C 10.768362 11.758742 11.609793 10.433251 9.311129 30 C 10.253714 11.346972 11.362257 10.278967 9.064476 31 C 8.897526 10.017760 10.095461 9.062644 7.812774 32 H 7.701696 8.109216 7.815621 7.067218 6.605017 33 H 8.957075 9.896904 9.934174 9.031422 7.997495 34 H 5.020489 5.907891 5.753871 4.644956 3.456615 35 H 6.791846 8.058161 8.380682 7.522051 6.149232 36 H 2.939845 4.260223 5.276521 5.285490 4.286316 37 H 1.085702 2.136222 3.391748 3.877173 3.405437 38 H 2.150539 1.085255 2.157990 3.410761 3.877289 39 H 3.877070 3.411155 2.157343 1.085343 2.150945 40 H 3.398648 3.876805 3.397285 2.146344 1.084755 41 H 8.166607 8.943303 8.559645 7.295133 6.330075 42 H 11.847051 12.824628 12.646224 11.450333 10.352145 43 H 10.987357 12.133021 12.231683 11.194505 9.947146 44 H 6.980495 8.130258 8.447688 7.687567 6.463513 45 H 5.292563 6.388463 6.696030 5.996242 4.816022 46 H 6.436539 7.418003 7.284228 6.118632 4.889899 47 H 6.834934 7.986554 8.122586 7.140900 5.827819 48 H 7.831937 8.926530 8.909523 7.786098 6.508310 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.410231 1.387910 0.000000 29 C 2.826233 2.430738 1.388330 0.000000 30 C 2.444656 2.789159 2.387002 1.391658 0.000000 31 C 1.396451 2.382926 2.728566 2.397113 1.386395 32 H 5.532963 5.449962 6.240243 7.026248 7.090912 33 H 2.978003 3.417480 3.781141 3.787520 3.383609 34 H 3.195168 3.614420 5.001861 5.880894 5.635126 35 H 2.768513 4.052047 5.017124 5.072734 4.116687 36 H 7.271027 8.288164 9.587751 10.020552 9.203124 37 H 8.259980 9.064405 10.437792 11.085913 10.446017 38 H 9.962258 10.530389 11.915033 12.748985 12.292631 39 H 8.062508 8.086623 9.370644 10.510398 10.499179 40 H 5.827015 6.055682 7.402476 8.414827 8.257669 41 H 2.146261 1.082947 2.150195 3.407480 3.872007 42 H 3.910721 3.406856 2.148635 1.084724 2.166114 43 H 3.412508 3.873595 3.385486 2.166214 1.084983 44 H 2.729210 3.967486 4.895348 4.941702 4.011209 45 H 3.453666 4.469883 5.686980 6.104298 5.405615 46 H 3.328000 3.677683 4.785911 5.499616 5.272085 47 H 4.015749 4.748190 5.687042 6.021168 5.461365 48 H 2.670266 3.206167 3.974308 4.301851 3.912646 31 32 33 34 35 31 C 0.000000 32 H 6.394373 0.000000 33 H 2.947052 4.162645 0.000000 34 H 4.431168 4.893713 4.855792 0.000000 35 H 2.836700 7.100366 4.743543 3.494288 0.000000 36 H 7.831584 8.644013 8.503336 5.175120 5.216884 37 H 9.066402 8.177818 9.150305 5.550878 6.806491 38 H 10.949261 8.857979 10.739784 6.931010 8.931034 39 H 9.361468 7.110384 9.295614 4.944413 8.060467 40 H 7.063394 6.266784 7.410875 2.685441 5.602070 41 H 3.370629 5.084167 3.991139 3.175372 4.531009 42 H 3.392181 7.788597 4.550704 6.935990 6.083251 43 H 2.137073 7.895121 3.931807 6.555522 4.589048 44 H 2.780113 5.165801 2.722788 3.624021 2.579229 45 H 4.088774 4.594957 3.809023 2.531030 3.050481 46 H 4.270768 7.271562 6.105197 2.647254 3.063649 47 H 4.456785 8.505946 6.737821 3.895358 2.522128 48 H 3.101877 7.764275 5.594835 3.745654 2.484821 36 37 38 39 40 36 H 0.000000 37 H 2.327782 0.000000 38 H 4.728511 2.465232 0.000000 39 H 6.299400 4.962441 4.304316 0.000000 40 H 4.751402 4.300045 4.962021 2.480657 0.000000 41 H 8.180085 8.724296 9.984376 7.232249 5.362622 42 H 11.089918 12.170451 13.819017 11.485266 9.436676 43 H 9.719407 11.095852 13.047303 11.466938 9.181467 44 H 5.972933 6.986224 8.932579 8.212137 6.038195 45 H 4.755051 5.388755 7.202927 6.582056 4.528076 46 H 5.818716 6.878753 8.449107 6.340704 3.996455 47 H 5.439448 7.031581 8.926766 7.548937 5.146612 48 H 6.735238 8.121436 9.923486 8.043127 5.655203 41 42 43 44 45 41 H 0.000000 42 H 4.292577 0.000000 43 H 4.956495 2.526023 0.000000 44 H 4.456398 5.937846 4.488030 0.000000 45 H 4.546145 7.159390 6.055304 1.773837 0.000000 46 H 3.506918 6.465452 6.111610 4.756344 4.392239 47 H 4.906626 6.947265 6.049230 4.924386 4.840938 48 H 3.553228 5.208733 4.617871 4.423933 4.742385 46 47 48 46 H 0.000000 47 H 1.777041 0.000000 48 H 1.773241 1.774088 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333830 0.0744195 0.0663718 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3138.6632076587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3138.6086537282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.023711 -0.009771 0.012874 Rot= 1.000000 0.000399 0.000285 -0.000425 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3025 2923. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2334 1307. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25404548 A.U. after 10 cycles NFock= 10 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 0.000534381 -0.000274335 -0.000314423 2 9 -0.000037991 -0.000380583 -0.000028090 3 9 0.000466392 -0.000153368 -0.000246887 4 8 0.001750390 0.001579693 -0.002233898 5 7 0.001648018 0.000271260 0.000630597 6 7 -0.000274848 -0.000720188 0.000721409 7 7 0.000399527 0.000756388 -0.000454125 8 7 -0.000829653 -0.000808513 0.000918785 9 7 -0.000058027 -0.000091671 0.000070870 10 6 -0.001501067 -0.000014910 -0.000806360 11 6 0.000031292 -0.000102362 0.000336888 12 6 -0.000187482 -0.000051579 -0.000282139 13 6 0.000022717 0.000113535 0.000154568 14 6 0.000254410 0.000028713 -0.000367160 15 6 -0.000170617 -0.000019224 -0.000053547 16 6 -0.001549202 0.000728319 0.000108670 17 6 0.000290836 0.000004538 -0.000116731 18 6 0.000101510 -0.000159579 0.000520388 19 6 0.000209378 0.000144154 -0.000082602 20 6 0.000138601 -0.000070123 0.000003106 21 6 -0.000083503 0.000053858 -0.000187308 22 6 0.000238977 -0.000129075 0.000056830 23 6 -0.000301431 0.000034801 -0.000014580 24 6 0.000207362 -0.000123971 0.000150813 25 6 -0.000284320 0.000174641 0.000033318 26 6 -0.000088407 -0.000329345 0.000087396 27 6 -0.000093282 -0.000136326 0.000102187 28 6 -0.000749705 0.000269851 0.000511272 29 6 0.000289502 -0.000077752 -0.000163075 30 6 -0.000072789 -0.000019157 0.000101435 31 6 -0.000228768 -0.000092514 0.000074469 32 1 -0.000138609 -0.000037738 -0.000048899 33 1 0.000213271 0.000109663 -0.000002506 34 1 -0.000332725 -0.000722730 0.001089516 35 1 -0.000092526 0.000158352 -0.000147823 36 1 -0.000002774 0.000036124 -0.000065422 37 1 0.000012289 -0.000032792 -0.000006114 38 1 0.000001851 0.000001294 -0.000048095 39 1 -0.000056166 0.000025104 0.000021353 40 1 0.000070862 -0.000101635 0.000059921 41 1 0.000031897 -0.000027315 0.000049275 42 1 -0.000061409 0.000021311 0.000031385 43 1 0.000022579 0.000005604 -0.000025996 44 1 0.000220271 0.000191179 -0.000005362 45 1 0.000124332 0.000019140 -0.000150519 46 1 -0.000024363 0.000005171 -0.000019379 47 1 -0.000050186 -0.000073618 -0.000014391 48 1 -0.000010800 0.000017709 0.000050981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233898 RMS 0.000453070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002194404 RMS 0.000419939 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= -4.12D-05 DEPred=-1.33D-04 R= 3.10D-01 Trust test= 3.10D-01 RLast= 1.46D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00214 0.00264 0.00331 0.00549 0.00780 Eigenvalues --- 0.01132 0.01204 0.01288 0.01367 0.01497 Eigenvalues --- 0.01691 0.01700 0.01722 0.01755 0.01802 Eigenvalues --- 0.02007 0.02062 0.02067 0.02127 0.02135 Eigenvalues --- 0.02165 0.02168 0.02171 0.02178 0.02199 Eigenvalues --- 0.02202 0.02204 0.02211 0.02219 0.02226 Eigenvalues --- 0.02233 0.02244 0.02245 0.02273 0.02363 Eigenvalues --- 0.02461 0.02515 0.02549 0.04340 0.04505 Eigenvalues --- 0.04666 0.05264 0.05409 0.05581 0.05648 Eigenvalues --- 0.05814 0.06546 0.07352 0.09381 0.12606 Eigenvalues --- 0.15367 0.15994 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16345 Eigenvalues --- 0.17219 0.17453 0.19013 0.21970 0.22061 Eigenvalues --- 0.22383 0.22864 0.23385 0.23499 0.23654 Eigenvalues --- 0.23828 0.24276 0.24514 0.24680 0.24958 Eigenvalues --- 0.24986 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26120 0.27226 0.29158 0.29689 Eigenvalues --- 0.30767 0.31369 0.33137 0.34190 0.34414 Eigenvalues --- 0.34448 0.34563 0.34586 0.34617 0.35273 Eigenvalues --- 0.35339 0.35360 0.35390 0.35416 0.35432 Eigenvalues --- 0.35575 0.35668 0.35870 0.35892 0.36062 Eigenvalues --- 0.36591 0.39226 0.41000 0.41565 0.42315 Eigenvalues --- 0.42947 0.43015 0.44764 0.45333 0.45550 Eigenvalues --- 0.46556 0.46663 0.46857 0.46914 0.47496 Eigenvalues --- 0.47739 0.47871 0.48040 0.49124 0.51724 Eigenvalues --- 0.52337 0.53399 0.54298 0.56168 0.58998 Eigenvalues --- 0.61940 0.64103 1.26026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.32718021D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91060 0.08940 Iteration 1 RMS(Cart)= 0.04481974 RMS(Int)= 0.00031062 Iteration 2 RMS(Cart)= 0.00060762 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28551 -0.00054 0.00007 -0.00152 -0.00144 3.28407 R2 3.24253 0.00010 0.00011 -0.00077 -0.00066 3.24188 R3 2.56466 -0.00008 0.00013 -0.00111 -0.00098 2.56368 R4 2.53809 0.00055 -0.00029 0.00279 0.00250 2.54059 R5 2.64983 0.00042 -0.00026 0.00248 0.00223 2.65206 R6 1.84389 0.00133 -0.00015 0.00260 0.00245 1.84635 R7 2.55026 -0.00071 -0.00014 0.00034 0.00020 2.55046 R8 2.54444 0.00023 0.00028 -0.00188 -0.00160 2.54284 R9 2.72110 0.00046 -0.00030 0.00295 0.00265 2.72376 R10 2.49671 -0.00003 -0.00003 0.00021 0.00017 2.49688 R11 2.56650 0.00003 -0.00004 0.00034 0.00030 2.56680 R12 2.49444 -0.00052 -0.00038 0.00239 0.00201 2.49646 R13 2.46183 0.00077 -0.00005 0.00111 0.00106 2.46289 R14 2.60017 0.00017 -0.00005 0.00061 0.00055 2.60073 R15 2.19754 0.00004 -0.00005 0.00039 0.00035 2.19789 R16 2.04371 -0.00015 -0.00006 0.00023 0.00017 2.04388 R17 2.04240 -0.00008 0.00003 -0.00035 -0.00032 2.04208 R18 2.93833 0.00026 0.00000 0.00055 0.00055 2.93888 R19 2.06144 -0.00005 0.00010 -0.00086 -0.00076 2.06069 R20 2.06237 -0.00016 0.00005 -0.00066 -0.00061 2.06176 R21 2.95289 0.00152 0.00017 0.00200 0.00217 2.95506 R22 2.87402 -0.00081 -0.00013 -0.00058 -0.00071 2.87331 R23 2.89665 0.00007 0.00000 0.00013 0.00013 2.89678 R24 2.83707 0.00135 0.00003 0.00219 0.00222 2.83929 R25 2.06625 0.00020 0.00008 -0.00027 -0.00019 2.06605 R26 2.06394 -0.00003 -0.00003 0.00017 0.00014 2.06409 R27 2.06558 0.00008 0.00005 -0.00026 -0.00020 2.06538 R28 2.06587 -0.00004 -0.00001 -0.00001 -0.00002 2.06585 R29 2.59176 -0.00036 -0.00002 -0.00028 -0.00031 2.59145 R30 2.04275 -0.00006 -0.00003 0.00014 0.00011 2.04286 R31 2.77200 0.00015 0.00001 0.00019 0.00020 2.77219 R32 2.70132 0.00008 0.00010 -0.00067 -0.00057 2.70076 R33 2.65080 -0.00008 -0.00013 0.00086 0.00073 2.65153 R34 2.65049 -0.00009 -0.00014 0.00097 0.00083 2.65132 R35 2.61854 0.00015 0.00001 0.00010 0.00011 2.61865 R36 2.05168 -0.00003 0.00004 -0.00034 -0.00030 2.05138 R37 2.65090 -0.00020 -0.00011 0.00062 0.00050 2.65140 R38 2.05084 -0.00005 0.00001 -0.00015 -0.00014 2.05070 R39 2.64898 -0.00013 -0.00009 0.00056 0.00046 2.64944 R40 2.62005 0.00017 0.00002 0.00003 0.00005 2.62010 R41 2.05100 -0.00006 -0.00000 -0.00009 -0.00009 2.05091 R42 2.04989 -0.00005 0.00000 -0.00011 -0.00010 2.04979 R43 2.63593 -0.00036 -0.00007 0.00010 0.00002 2.63595 R44 2.63891 -0.00020 -0.00002 -0.00011 -0.00013 2.63878 R45 2.62277 -0.00016 0.00001 -0.00028 -0.00027 2.62251 R46 2.04647 0.00006 0.00001 0.00004 0.00005 2.04652 R47 2.62356 -0.00005 0.00001 -0.00015 -0.00014 2.62342 R48 2.62985 0.00013 0.00002 0.00006 0.00008 2.62993 R49 2.04983 -0.00003 -0.00001 0.00002 0.00001 2.04985 R50 2.61991 -0.00003 -0.00003 0.00021 0.00018 2.62009 R51 2.05032 -0.00000 0.00001 -0.00009 -0.00008 2.05024 A1 1.56305 0.00049 -0.00004 0.00136 0.00132 1.56437 A2 1.85563 -0.00003 0.00043 -0.00335 -0.00292 1.85271 A3 1.91374 0.00056 0.00016 0.00011 0.00027 1.91400 A4 2.10499 -0.00031 -0.00039 0.00243 0.00203 2.10703 A5 2.25878 -0.00025 0.00021 -0.00205 -0.00184 2.25694 A6 1.78765 -0.00104 -0.00046 0.00087 0.00042 1.78807 A7 1.78653 -0.00091 -0.00029 0.00001 -0.00028 1.78625 A8 1.96176 0.00072 0.00016 0.00057 0.00074 1.96249 A9 2.00934 0.00119 0.00052 -0.00094 -0.00042 2.00892 A10 2.12269 -0.00064 -0.00026 0.00031 0.00005 2.12274 A11 2.15112 -0.00056 -0.00026 0.00063 0.00036 2.15149 A12 1.92743 0.00020 0.00007 -0.00004 0.00003 1.92746 A13 2.14279 0.00013 0.00007 0.00003 0.00010 2.14289 A14 2.21295 -0.00033 -0.00014 -0.00001 -0.00015 2.21280 A15 1.93977 0.00081 0.00012 0.00127 0.00138 1.94116 A16 1.91034 -0.00037 0.00022 -0.00212 -0.00190 1.90844 A17 1.86235 -0.00034 -0.00036 0.00067 0.00032 1.86267 A18 1.93171 0.00005 -0.00010 0.00226 0.00216 1.93386 A19 1.91990 -0.00033 -0.00005 -0.00120 -0.00125 1.91865 A20 1.89808 0.00016 0.00017 -0.00101 -0.00084 1.89724 A21 1.92013 -0.00059 0.00012 -0.00080 -0.00068 1.91945 A22 1.92425 0.00162 0.00042 0.00567 0.00608 1.93033 A23 1.87289 -0.00058 -0.00038 -0.00096 -0.00134 1.87155 A24 1.91202 -0.00014 0.00025 -0.00121 -0.00096 1.91106 A25 1.89987 0.00095 -0.00008 0.00117 0.00109 1.90096 A26 1.93425 -0.00127 -0.00035 -0.00390 -0.00425 1.93000 A27 1.93681 -0.00051 -0.00005 0.00150 0.00142 1.93824 A28 1.90857 0.00219 0.00058 0.00704 0.00761 1.91618 A29 1.89345 -0.00073 -0.00029 -0.00333 -0.00361 1.88984 A30 1.91599 -0.00081 -0.00004 0.00083 0.00076 1.91675 A31 1.91202 0.00045 -0.00003 -0.00254 -0.00257 1.90945 A32 1.89641 -0.00060 -0.00016 -0.00365 -0.00381 1.89260 A33 1.91843 0.00003 -0.00018 0.00150 0.00132 1.91974 A34 1.93123 0.00006 0.00021 -0.00138 -0.00117 1.93006 A35 1.92775 -0.00006 -0.00006 0.00019 0.00013 1.92788 A36 1.89925 -0.00003 0.00007 -0.00054 -0.00048 1.89877 A37 1.89309 0.00001 -0.00011 0.00087 0.00076 1.89385 A38 1.89331 -0.00000 0.00008 -0.00063 -0.00055 1.89276 A39 1.98189 -0.00084 -0.00007 -0.00123 -0.00132 1.98058 A40 2.14961 -0.00067 -0.00023 0.00016 -0.00009 2.14952 A41 2.15165 0.00151 0.00030 0.00115 0.00144 2.15308 A42 1.92628 0.00010 0.00006 -0.00038 -0.00033 1.92595 A43 2.11106 -0.00009 0.00008 -0.00085 -0.00076 2.11030 A44 2.24550 -0.00001 -0.00015 0.00122 0.00107 2.24657 A45 1.99169 -0.00047 -0.00011 -0.00030 -0.00042 1.99128 A46 2.08257 0.00037 0.00005 0.00046 0.00052 2.08309 A47 2.20886 0.00010 0.00005 -0.00015 -0.00010 2.20876 A48 2.11663 -0.00013 0.00007 -0.00085 -0.00078 2.11585 A49 2.08874 0.00023 0.00004 0.00022 0.00026 2.08901 A50 2.07781 -0.00010 -0.00011 0.00062 0.00051 2.07833 A51 2.10711 0.00005 0.00007 -0.00037 -0.00030 2.10681 A52 2.09670 -0.00002 -0.00015 0.00108 0.00094 2.09763 A53 2.07918 -0.00003 0.00008 -0.00069 -0.00061 2.07857 A54 2.08963 0.00001 0.00012 -0.00092 -0.00080 2.08884 A55 2.10330 -0.00001 0.00013 -0.00104 -0.00091 2.10239 A56 2.09020 -0.00000 -0.00026 0.00197 0.00171 2.09191 A57 2.09258 0.00005 0.00010 -0.00064 -0.00054 2.09204 A58 2.09544 -0.00004 0.00016 -0.00130 -0.00114 2.09429 A59 2.09517 -0.00001 -0.00026 0.00194 0.00168 2.09685 A60 2.09000 -0.00000 0.00019 -0.00147 -0.00128 2.08873 A61 2.09052 0.00001 -0.00026 0.00197 0.00172 2.09223 A62 2.10267 -0.00000 0.00007 -0.00051 -0.00044 2.10222 A63 2.10658 0.00005 -0.00001 0.00020 0.00019 2.10677 A64 2.08072 0.00009 -0.00016 0.00155 0.00139 2.08211 A65 2.09586 -0.00014 0.00017 -0.00175 -0.00159 2.09428 A66 2.09953 -0.00005 -0.00015 0.00112 0.00097 2.10050 A67 2.13678 -0.00024 0.00003 -0.00065 -0.00063 2.13615 A68 2.04606 0.00030 0.00012 -0.00023 -0.00011 2.04595 A69 2.09478 -0.00018 -0.00001 -0.00049 -0.00050 2.09428 A70 2.08579 0.00006 -0.00012 0.00106 0.00095 2.08673 A71 2.10257 0.00012 0.00012 -0.00056 -0.00044 2.10213 A72 2.07310 -0.00012 0.00011 -0.00116 -0.00105 2.07205 A73 2.07693 -0.00001 -0.00001 0.00007 0.00005 2.07699 A74 2.13315 0.00014 -0.00010 0.00110 0.00100 2.13414 A75 2.06521 -0.00007 0.00009 -0.00075 -0.00066 2.06455 A76 2.09692 0.00010 -0.00017 0.00160 0.00143 2.09835 A77 2.12105 -0.00003 0.00009 -0.00085 -0.00076 2.12029 A78 2.08186 -0.00008 -0.00001 -0.00005 -0.00007 2.08179 A79 2.12085 0.00001 0.00011 -0.00088 -0.00077 2.12008 A80 2.08047 0.00007 -0.00010 0.00093 0.00083 2.08131 A81 2.08429 -0.00017 0.00009 -0.00103 -0.00095 2.08335 A82 2.05352 0.00027 0.00000 0.00064 0.00064 2.05416 A83 2.14531 -0.00010 -0.00009 0.00043 0.00034 2.14565 A84 3.14207 -0.00015 -0.00021 -0.00354 -0.00375 3.13833 A85 3.14085 0.00018 0.00035 0.00350 0.00385 3.14470 D1 -0.00260 0.00016 0.00016 0.00528 0.00544 0.00284 D2 -3.13566 -0.00017 -0.00045 -0.00427 -0.00471 -3.14037 D3 0.00946 -0.00011 -0.00010 -0.00377 -0.00386 0.00560 D4 -3.10618 -0.00005 0.00014 -0.00335 -0.00321 -3.10939 D5 1.22008 0.00013 -0.00275 0.02770 0.02495 1.24503 D6 -0.89058 -0.00036 -0.00342 0.02607 0.02265 -0.86792 D7 -2.99874 0.00060 -0.00300 0.02810 0.02510 -2.97364 D8 0.01108 -0.00000 0.00011 -0.00138 -0.00126 0.00982 D9 3.04878 0.00006 -0.00006 0.00292 0.00286 3.05164 D10 -0.01309 -0.00004 -0.00019 0.00122 0.00104 -0.01205 D11 3.13401 0.00003 -0.00041 0.00443 0.00402 3.13803 D12 -3.03888 -0.00011 0.00006 -0.00393 -0.00386 -3.04274 D13 0.10822 -0.00005 -0.00017 -0.00072 -0.00088 0.10734 D14 -1.58410 0.00018 -0.00028 0.00574 0.00545 -1.57864 D15 2.56008 -0.00017 -0.00038 0.00349 0.00311 2.56320 D16 0.50908 0.00003 -0.00049 0.00542 0.00492 0.51400 D17 1.43072 0.00031 -0.00051 0.01120 0.01069 1.44141 D18 -0.70828 -0.00003 -0.00061 0.00896 0.00835 -0.69993 D19 -2.75929 0.00017 -0.00072 0.01088 0.01016 -2.74913 D20 -0.00592 0.00003 -0.00001 0.00115 0.00114 -0.00478 D21 3.12805 0.00001 -0.00002 0.00049 0.00046 3.12852 D22 -0.00156 -0.00005 -0.00009 -0.00046 -0.00055 -0.00211 D23 -3.13540 -0.00002 -0.00008 0.00022 0.00014 -3.13525 D24 0.00868 0.00004 0.00016 -0.00047 -0.00031 0.00837 D25 -3.13869 -0.00003 0.00040 -0.00384 -0.00344 3.14106 D26 -0.00511 -0.00016 -0.00018 -0.00526 -0.00544 -0.01054 D27 3.12795 0.00016 0.00043 0.00430 0.00473 3.13268 D28 0.01281 0.00007 0.00011 0.00228 0.00239 0.01520 D29 -3.14023 0.00006 -0.00002 0.00291 0.00289 -3.13734 D30 0.92512 -0.00084 -0.00392 0.00380 -0.00012 0.92500 D31 3.04310 0.00070 -0.00316 0.00954 0.00638 3.04947 D32 -1.12254 -0.00036 -0.00348 0.00473 0.00125 -1.12129 D33 3.05173 -0.00072 -0.00363 0.00353 -0.00010 3.05163 D34 -1.11348 0.00082 -0.00287 0.00927 0.00639 -1.10708 D35 1.00407 -0.00024 -0.00319 0.00446 0.00127 1.00534 D36 -1.13353 -0.00071 -0.00352 0.00294 -0.00058 -1.13411 D37 0.98445 0.00083 -0.00276 0.00868 0.00592 0.99037 D38 3.10200 -0.00023 -0.00308 0.00387 0.00079 3.10279 D39 -1.03255 0.00028 0.00107 0.02717 0.02824 -1.00431 D40 1.08359 0.00040 0.00137 0.03382 0.03520 1.11879 D41 -3.13392 0.00050 0.00133 0.03151 0.03284 -3.10108 D42 3.13514 0.00008 0.00049 0.02532 0.02581 -3.12223 D43 -1.03190 0.00019 0.00078 0.03198 0.03277 -0.99913 D44 1.03377 0.00029 0.00075 0.02967 0.03042 1.06419 D45 1.03846 -0.00021 0.00065 0.02712 0.02775 1.06621 D46 -3.12859 -0.00009 0.00094 0.03378 0.03472 -3.09387 D47 -1.06291 0.00001 0.00090 0.03146 0.03236 -1.03055 D48 -0.03412 0.00024 -0.00134 -0.01712 -0.01846 -0.05258 D49 -3.13132 0.00010 -0.00113 -0.02393 -0.02506 3.12680 D50 2.04332 -0.00027 -0.00145 -0.01798 -0.01943 2.02389 D51 -1.05388 -0.00041 -0.00124 -0.02478 -0.02603 -1.07991 D52 -2.13595 -0.00063 -0.00141 -0.02115 -0.02256 -2.15851 D53 1.05003 -0.00077 -0.00120 -0.02796 -0.02915 1.02087 D54 0.99920 0.00093 -0.00010 0.00778 0.00768 1.00688 D55 3.09733 0.00094 0.00000 0.00719 0.00718 3.10452 D56 -1.08907 0.00094 0.00019 0.00563 0.00582 -1.08325 D57 -1.11257 -0.00096 -0.00076 -0.00257 -0.00332 -1.11589 D58 0.98556 -0.00094 -0.00066 -0.00316 -0.00381 0.98175 D59 3.08234 -0.00095 -0.00046 -0.00472 -0.00518 3.07716 D60 3.08952 -0.00001 -0.00051 0.00295 0.00244 3.09196 D61 -1.09553 0.00001 -0.00041 0.00236 0.00194 -1.09359 D62 1.00125 0.00000 -0.00022 0.00080 0.00058 1.00182 D63 2.35488 -0.00006 -0.00141 0.00303 0.00162 2.35650 D64 -0.77736 -0.00040 -0.00208 -0.00742 -0.00951 -0.78687 D65 -1.79960 0.00021 -0.00113 0.00995 0.00883 -1.79077 D66 1.35135 -0.00014 -0.00180 -0.00051 -0.00231 1.34904 D67 0.29105 -0.00008 -0.00129 0.00513 0.00385 0.29490 D68 -2.84119 -0.00043 -0.00196 -0.00532 -0.00729 -2.84848 D69 -0.01448 0.00006 0.00002 0.00174 0.00175 -0.01273 D70 3.13953 0.00006 0.00016 0.00104 0.00120 3.14073 D71 3.09861 -0.00001 -0.00023 0.00123 0.00100 3.09961 D72 -0.03055 -0.00001 -0.00010 0.00054 0.00044 -0.03011 D73 2.84991 -0.00001 -0.00010 0.00032 0.00022 2.85014 D74 -0.29019 -0.00001 -0.00019 0.00075 0.00057 -0.28962 D75 -0.30469 -0.00002 -0.00025 0.00104 0.00079 -0.30389 D76 2.83840 -0.00002 -0.00033 0.00147 0.00114 2.83954 D77 3.13006 0.00001 -0.00013 0.00134 0.00121 3.13127 D78 -0.03323 0.00001 -0.00032 0.00275 0.00242 -0.03081 D79 -0.01302 0.00002 -0.00004 0.00091 0.00086 -0.01215 D80 3.10688 0.00002 -0.00024 0.00232 0.00208 3.10896 D81 -3.13359 -0.00001 0.00014 -0.00138 -0.00124 -3.13482 D82 0.00087 -0.00003 0.00020 -0.00228 -0.00208 -0.00121 D83 0.00946 -0.00002 0.00006 -0.00095 -0.00090 0.00857 D84 -3.13927 -0.00004 0.00012 -0.00185 -0.00174 -3.14101 D85 0.00720 -0.00000 -0.00002 -0.00000 -0.00002 0.00718 D86 3.13825 -0.00001 -0.00008 0.00033 0.00025 3.13850 D87 -3.11291 -0.00000 0.00018 -0.00142 -0.00124 -3.11415 D88 0.01814 -0.00001 0.00012 -0.00109 -0.00097 0.01717 D89 3.14055 -0.00002 0.00006 -0.00089 -0.00083 3.13971 D90 0.00228 -0.00001 0.00007 -0.00087 -0.00080 0.00148 D91 0.00942 -0.00001 0.00012 -0.00120 -0.00109 0.00833 D92 -3.12885 -0.00001 0.00013 -0.00118 -0.00106 -3.12990 D93 3.13915 0.00002 -0.00004 0.00084 0.00080 3.13995 D94 0.00060 0.00002 -0.00013 0.00142 0.00129 0.00189 D95 -0.00578 0.00001 -0.00005 0.00083 0.00077 -0.00501 D96 3.13886 0.00001 -0.00014 0.00140 0.00126 3.14012 D97 -0.00017 0.00000 -0.00001 0.00009 0.00008 -0.00009 D98 -3.13456 0.00002 -0.00007 0.00099 0.00092 -3.13364 D99 3.13835 0.00000 0.00008 -0.00048 -0.00040 3.13795 D100 0.00396 0.00002 0.00002 0.00042 0.00043 0.00439 D101 -3.10017 0.00001 0.00020 -0.00214 -0.00194 -3.10212 D102 0.03107 -0.00006 -0.00020 -0.00106 -0.00127 0.02980 D103 -0.00072 0.00013 -0.00000 0.00431 0.00431 0.00359 D104 3.13053 0.00006 -0.00040 0.00538 0.00498 3.13551 D105 -0.03181 -0.00015 -0.00028 -0.00069 -0.00097 -0.03278 D106 3.09726 0.00002 -0.00019 0.00296 0.00276 3.10003 D107 -3.13030 -0.00028 -0.00007 -0.00733 -0.00740 -3.13770 D108 -0.00123 -0.00010 0.00001 -0.00368 -0.00367 -0.00489 D109 3.14085 -0.00005 0.00005 -0.00199 -0.00194 3.13891 D110 0.00227 -0.00007 -0.00000 -0.00214 -0.00214 0.00013 D111 0.00971 0.00002 0.00045 -0.00308 -0.00263 0.00708 D112 -3.12887 0.00000 0.00040 -0.00323 -0.00283 -3.13170 D113 -3.14040 -0.00005 -0.00006 -0.00108 -0.00114 -3.14154 D114 -0.00044 0.00001 -0.00009 0.00090 0.00081 0.00037 D115 -0.00182 -0.00003 -0.00000 -0.00094 -0.00094 -0.00277 D116 3.13814 0.00003 -0.00004 0.00105 0.00101 3.13915 D117 -0.00012 0.00006 0.00001 0.00164 0.00166 0.00154 D118 3.14107 0.00009 0.00004 0.00228 0.00232 -3.13980 D119 -3.14006 0.00000 0.00005 -0.00037 -0.00032 -3.14038 D120 0.00113 0.00003 0.00008 0.00026 0.00034 0.00147 D121 3.13094 0.00018 0.00007 0.00428 0.00434 3.13529 D122 0.00166 0.00001 -0.00002 0.00070 0.00068 0.00234 D123 -0.01025 0.00015 0.00004 0.00366 0.00370 -0.00656 D124 -3.13954 -0.00002 -0.00005 0.00008 0.00004 -3.13950 Item Value Threshold Converged? Maximum Force 0.002194 0.000002 NO RMS Force 0.000420 0.000001 NO Maximum Displacement 0.187873 0.000006 NO RMS Displacement 0.044722 0.000004 NO Predicted change in Energy=-1.182132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.002255 7.936019 6.661017 2 9 0 -2.051509 10.769951 2.864382 3 9 0 2.408026 9.599476 -0.001212 4 8 0 1.062856 8.358346 4.430892 5 7 0 1.122621 11.092962 5.112809 6 7 0 2.135792 10.785076 5.949606 7 7 0 2.775947 12.385556 4.485970 8 7 0 -0.522542 7.355351 6.467704 9 7 0 3.796680 4.359715 11.981078 10 6 0 3.100624 11.587497 5.536041 11 6 0 1.524122 12.039330 4.244560 12 6 0 -0.113701 10.352940 5.149740 13 6 0 -0.073697 9.141127 4.175819 14 6 0 -1.375885 8.292092 4.345404 15 6 0 -1.361262 7.070510 3.419480 16 6 0 -1.510418 7.846905 5.774099 17 6 0 -2.213628 7.272737 8.032569 18 6 0 -0.892753 7.032259 7.753241 19 6 0 3.003753 4.817326 11.263725 20 6 0 0.105819 6.470673 8.669486 21 6 0 -0.110143 6.448019 10.055711 22 6 0 0.835160 5.903859 10.910424 23 6 0 2.025111 5.377413 10.385591 24 6 0 2.257028 5.403609 9.003131 25 6 0 1.302247 5.946761 8.157110 26 6 0 0.045745 9.657745 2.750782 27 6 0 1.180174 9.373129 1.990672 28 6 0 1.302500 9.887464 0.707550 29 6 0 0.325463 10.689955 0.134261 30 6 0 -0.812786 10.978711 0.881148 31 6 0 -0.932295 10.462052 2.162218 32 1 0 4.070486 11.601792 6.014551 33 1 0 0.878523 12.440249 3.476309 34 1 0 0.898749 7.910643 5.283680 35 1 0 -2.232489 8.924929 4.098286 36 1 0 -2.758508 7.075756 8.945225 37 1 0 -1.015852 6.875892 10.474070 38 1 0 0.665174 5.891067 11.982134 39 1 0 3.179582 4.996437 8.601916 40 1 0 1.473092 5.962980 7.086071 41 1 0 1.965112 8.757494 2.412207 42 1 0 0.456521 11.076130 -0.870893 43 1 0 -1.609048 11.599006 0.483278 44 1 0 -0.941173 11.019554 4.904718 45 1 0 -0.239003 10.001981 6.175159 46 1 0 -0.480949 6.457190 3.624267 47 1 0 -2.256855 6.462671 3.571095 48 1 0 -1.329514 7.384681 2.372875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832135 0.000000 3 F 8.742055 5.428545 0.000000 4 O 4.655850 4.238993 4.795147 0.000000 5 N 5.420133 3.903186 5.480509 2.818991 0.000000 6 N 5.918002 5.201185 6.073879 3.057238 1.349644 7 N 7.610311 5.342665 5.294565 4.376773 2.190254 8 N 2.554118 5.194339 7.447899 2.769131 4.302562 9 N 9.344437 12.585968 13.151378 8.970404 9.983002 10 C 7.200277 5.860940 5.923942 3.975081 2.082351 11 C 6.569971 4.037493 4.976018 3.714449 1.345612 12 C 4.058227 3.025204 5.784386 2.424754 1.441350 13 C 4.025537 2.878312 4.880228 1.403410 2.473618 14 C 2.852005 2.964739 5.909341 2.441138 3.830968 15 C 3.734907 3.804003 5.683690 2.925376 5.021669 16 C 1.737855 4.159740 7.195828 2.947459 4.231677 17 C 1.715526 6.242351 9.555891 4.988584 5.852322 18 C 2.541600 6.262108 8.810068 4.076876 5.246230 19 C 8.184332 11.469018 12.252455 7.936845 8.986436 20 C 3.980115 7.539038 9.501083 4.737606 5.920253 21 C 4.701319 8.611807 10.835800 6.055069 6.894018 22 C 6.075597 9.836183 11.627351 6.932581 7.785998 23 C 6.759684 10.112709 11.218651 6.728324 7.828424 24 C 6.289568 9.222005 9.935105 5.573319 6.985000 25 C 4.972341 7.907200 9.006847 4.444969 5.981925 26 C 5.248293 2.376633 3.627291 2.354936 2.966258 27 C 6.431961 3.627431 2.350842 2.645415 3.564951 28 C 7.601501 4.084126 1.344422 4.032233 4.570764 29 C 7.826647 3.620767 2.354691 4.943803 5.058044 30 C 6.889023 2.347601 3.613099 4.794270 4.654654 31 C 5.559206 1.356642 4.072127 3.681452 3.650578 32 H 7.992464 6.935009 6.554575 4.698272 3.124413 33 H 6.744694 3.427745 4.743683 4.196086 2.133752 34 H 4.137092 4.767879 5.749796 0.977044 3.194757 35 H 2.852731 2.226966 6.228586 3.360200 4.121455 36 H 2.452971 7.150075 10.634894 6.052029 6.774106 37 H 4.428210 8.610670 11.352198 6.560388 7.148417 38 H 6.778359 10.691926 12.664534 7.954047 8.628824 39 H 7.115007 9.675592 9.787598 5.760243 7.319329 40 H 4.909407 7.304276 8.020461 3.599451 5.507569 41 H 6.588015 4.515274 2.594167 2.246881 3.668440 42 H 8.863018 4.509572 2.597157 5.988565 6.020686 43 H 7.315938 2.559836 4.513285 5.764079 5.399134 44 H 4.103758 2.336262 6.107530 3.364918 2.075558 45 H 3.484224 3.851779 6.731741 2.727423 2.042755 46 H 4.214946 4.652310 5.600378 2.578443 5.126166 47 H 3.503426 4.369699 6.660484 3.918331 5.936104 48 H 4.635752 3.496128 4.950840 3.302559 5.222218 6 7 8 9 10 6 N 0.000000 7 N 2.261320 0.000000 8 N 4.370146 6.333267 0.000000 9 N 8.967857 11.028720 7.617533 0.000000 10 C 1.321294 1.358293 5.648574 9.708956 0.000000 11 C 2.203288 1.321067 5.574125 11.135292 2.087447 12 C 2.426262 3.594744 3.299957 9.893280 3.464859 13 C 3.275779 4.329317 2.939931 9.937996 4.232168 14 C 4.595684 5.832145 2.471808 10.026093 5.684755 15 C 5.694640 6.819356 3.174312 10.356338 6.692640 16 C 4.685989 6.374289 1.303307 8.879885 5.942256 17 C 5.965962 7.975910 2.305515 7.758880 7.286363 18 C 5.148672 7.265825 1.376245 6.856229 6.450832 19 C 8.037864 10.162085 6.471333 1.163072 8.868539 20 C 5.489318 7.721220 2.454657 5.389363 6.705910 21 C 6.380782 8.637470 3.723858 4.830250 7.559807 22 C 7.080087 9.330201 4.867026 3.507318 8.143714 23 C 6.995215 9.191483 5.074704 2.592247 7.952360 24 C 6.188611 8.331963 4.238361 3.511183 7.139527 25 C 5.383044 7.556927 2.857985 4.833595 6.474726 26 C 3.983924 4.231529 4.409022 11.284369 4.562225 27 C 4.310448 4.224657 5.197546 11.479923 4.600130 28 C 5.383236 4.763189 6.551469 12.801147 5.425650 29 C 6.091353 5.274212 7.207717 13.873296 6.138919 30 C 5.866930 5.277591 6.665027 13.721032 6.111744 31 C 4.884856 4.780247 5.325101 12.490466 5.377151 32 H 2.101020 2.150971 6.271644 9.387337 1.081577 33 H 3.230716 2.150030 6.063631 12.088911 3.147605 34 H 3.199390 4.917831 1.931407 8.115555 4.293157 35 H 5.096019 6.100055 3.316871 10.923848 6.131762 36 H 6.832785 8.871816 3.349003 7.717757 8.142958 37 H 6.759094 8.977276 4.064998 5.635839 7.970491 38 H 7.906038 10.140327 5.827842 3.485882 8.940518 39 H 6.452332 8.467763 4.881092 3.493560 7.269656 40 H 4.998333 7.050351 2.510703 5.650718 6.056951 41 H 4.080859 4.256852 4.959988 10.689171 4.365391 42 H 7.030211 5.982501 8.285998 14.880861 6.949933 43 H 6.675856 5.989023 7.416364 14.622880 6.907355 44 H 3.257988 3.982248 4.005566 10.810901 4.130043 45 H 2.510730 4.198180 2.677802 9.046027 3.751725 46 H 5.566429 6.818756 2.982207 9.619449 6.542369 47 H 6.605743 7.826025 3.492142 10.573340 7.669904 48 H 6.030260 6.806522 4.173690 11.302471 6.877166 11 12 13 14 15 11 C 0.000000 12 C 2.519073 0.000000 13 C 3.310186 1.555189 0.000000 14 C 4.739410 2.546990 1.563750 0.000000 15 C 5.804771 3.914659 2.552906 1.532910 0.000000 16 C 5.396698 2.936129 2.508720 1.502485 2.483802 17 C 7.144242 4.712541 4.790063 3.916131 4.695532 18 C 6.574412 4.290928 4.232744 3.665235 4.359180 19 C 10.179162 8.817162 8.854624 8.894852 9.255397 20 C 7.252689 5.244883 5.230353 4.920437 5.484040 21 C 8.228187 6.270325 6.467402 6.132725 6.781767 22 C 9.085836 7.340309 7.527338 7.327473 7.893009 23 C 9.074382 7.532896 7.558559 7.519707 7.928481 24 C 8.198412 6.705584 6.534850 6.575395 6.859136 25 C 7.244079 5.519384 5.286575 5.215561 5.549976 26 C 3.176306 2.502742 1.520491 2.535519 3.020035 27 C 3.508125 3.551599 2.529997 3.639621 3.715164 28 C 4.146092 4.685653 3.805237 4.790923 4.731323 29 C 4.489115 5.045936 4.346537 5.135957 5.170888 30 C 4.230672 4.370490 3.844194 4.419963 4.692333 31 C 3.585797 3.099563 2.556683 3.109952 3.642427 32 H 3.131818 4.451399 5.158494 6.588105 7.534640 33 H 1.080622 2.853374 3.504318 4.800509 5.818416 34 H 4.303129 2.647227 1.920181 2.489945 3.047739 35 H 4.881907 2.762975 2.170976 1.093307 2.158399 36 H 8.066860 5.669271 5.849888 4.954742 5.699665 37 H 8.480528 6.422790 6.759209 6.300460 7.065722 38 H 9.920131 8.197351 8.488072 8.261385 8.877870 39 H 8.445676 7.173239 6.881323 7.052057 7.195740 40 H 6.708116 5.053616 4.578508 4.588321 4.764879 41 H 3.784500 3.789591 2.722911 3.887945 3.863324 42 H 5.313697 6.090663 5.430899 6.190180 6.144642 43 H 4.915066 5.056146 4.693968 5.089800 5.402773 44 H 2.748351 1.090468 2.193696 2.817953 4.239972 45 H 3.314606 1.091034 2.183061 2.750313 4.176931 46 H 5.963670 4.199857 2.770123 2.165136 1.092268 47 H 6.771149 4.713748 3.507990 2.173118 1.092951 48 H 5.771672 4.242610 2.812968 2.171731 1.093203 16 17 18 19 20 16 C 0.000000 17 C 2.434103 0.000000 18 C 2.227591 1.371336 0.000000 19 C 7.726065 6.609877 5.693170 0.000000 20 C 3.590195 2.535509 1.466980 4.226304 0.000000 21 C 4.716975 3.032806 2.501036 3.716827 1.403130 22 C 5.971515 4.410326 3.771839 2.451157 2.423843 23 C 6.313811 5.205370 4.264002 1.429180 2.797126 24 C 5.530822 4.941902 3.759767 2.451858 2.424386 25 C 4.147333 3.759668 2.481823 3.717768 1.403016 26 C 3.852432 6.220153 5.727002 10.229842 6.722507 27 C 4.887020 7.241136 6.556211 10.491439 7.361049 28 C 6.143802 8.535564 7.912844 11.833570 8.746366 29 C 6.577322 8.972604 8.538831 12.865690 9.523689 30 C 5.851143 8.175538 7.925058 12.662011 9.045687 31 C 4.496544 6.802541 6.559313 11.410208 7.704111 32 H 6.730787 7.893238 6.966881 8.644116 7.006829 33 H 5.664423 7.551429 7.118703 11.102676 7.949969 34 H 2.459402 4.201215 3.174866 7.054119 3.763766 35 H 2.119404 4.267163 4.328486 9.779271 5.690951 36 H 3.494057 1.081034 2.214443 6.609054 2.940498 37 H 4.824644 2.748287 2.728097 4.584590 2.163070 38 H 6.862812 5.078934 4.648977 2.671700 3.409173 39 H 6.173962 5.881531 4.631278 2.673616 3.409685 40 H 3.764541 4.025322 2.680615 4.594370 2.152763 41 H 4.920447 7.159248 6.298450 9.744386 6.916651 42 H 7.645434 10.043263 9.620245 13.889203 10.599625 43 H 6.486970 8.722036 8.615139 13.545743 9.810941 44 H 3.338498 5.043930 4.900505 9.719416 5.996832 45 H 2.534107 3.846802 3.425928 7.955477 4.337131 46 H 2.759147 4.806290 4.189119 8.555327 5.079244 47 H 2.706750 4.534625 4.435713 9.463493 5.619242 48 H 3.437253 5.729426 5.409557 10.218402 6.522492 21 22 23 24 25 21 C 0.000000 22 C 1.385728 0.000000 23 C 2.411292 1.403061 0.000000 24 C 2.793245 2.430993 1.402023 0.000000 25 C 2.418841 2.792982 2.410979 1.386497 0.000000 26 C 7.980516 9.016351 8.973820 7.879043 6.676719 27 C 8.675600 9.576891 9.335649 8.129655 7.055484 28 C 10.060490 10.962944 10.701738 9.478014 8.427638 29 C 10.799025 11.802211 11.670547 10.503964 9.371131 30 C 10.256387 11.360291 11.391341 10.318533 9.095796 31 C 8.893573 10.021583 10.110573 9.086128 7.830694 32 H 7.769815 8.179447 7.876069 7.116019 6.650796 33 H 8.953928 9.899108 9.946683 9.053196 8.015911 34 H 5.092093 5.974234 5.806500 4.686626 3.503747 35 H 6.791933 8.058694 8.381064 7.524159 6.151252 36 H 2.939570 4.260258 5.276555 5.287252 4.287830 37 H 1.085545 2.135766 3.391271 3.878533 3.406636 38 H 2.149981 1.085183 2.159217 3.412634 3.878115 39 H 3.878518 3.413054 2.158574 1.085296 2.150663 40 H 3.400096 3.877644 3.396240 2.145361 1.084700 41 H 8.250061 9.035469 8.660450 7.400948 6.429892 42 H 11.879865 12.872264 12.713941 11.528906 10.417798 43 H 10.973188 12.129889 12.246271 11.221292 9.965501 44 H 6.937022 8.086668 8.406698 7.652733 6.429947 45 H 5.263643 6.353831 6.651360 5.947489 4.769528 46 H 6.442132 7.424716 7.291212 6.126887 4.897652 47 H 6.830727 7.983644 8.120983 7.141692 5.827941 48 H 7.835188 8.931315 8.915507 7.794116 6.515455 26 27 28 29 30 26 C 0.000000 27 C 1.394884 0.000000 28 C 2.409772 1.387770 0.000000 29 C 2.826637 2.431218 1.388256 0.000000 30 C 2.444904 2.789413 2.386502 1.391701 0.000000 31 C 1.396381 2.382794 2.727732 2.397186 1.386491 32 H 5.534442 5.432536 6.226148 7.030964 7.112412 33 H 2.993700 3.421306 3.789788 3.812963 3.425124 34 H 3.193047 3.614134 5.001180 5.879604 5.632466 35 H 2.746477 4.035987 4.991965 5.037055 4.072291 36 H 7.273350 8.316065 9.605038 10.010313 9.167781 37 H 8.277371 9.111902 10.479944 11.102155 10.435445 38 H 9.989465 10.593361 11.978882 12.787369 12.300422 39 H 8.110764 8.176895 9.474523 10.595438 10.551628 40 H 5.872252 6.138242 7.491075 8.484633 8.299630 41 H 2.146871 1.082971 2.149824 3.407623 3.872295 42 H 3.911148 3.407703 2.149440 1.084731 2.165705 43 H 3.412977 3.873826 3.384788 2.165761 1.084942 44 H 2.732760 3.962638 4.892026 4.946743 4.025825 45 H 3.453395 4.463121 5.681909 6.106093 5.413850 46 H 3.359156 3.732379 4.843005 5.544973 5.298959 47 H 4.022857 4.773015 5.709475 6.029106 5.451217 48 H 2.683462 3.224677 3.995589 4.321478 3.925469 31 32 33 34 35 31 C 0.000000 32 H 6.416175 0.000000 33 H 2.986497 4.163450 0.000000 34 H 4.427859 4.921247 4.876918 0.000000 35 H 2.793136 7.110919 4.735264 3.498369 0.000000 36 H 7.798155 8.701092 8.480260 5.242087 5.214302 37 H 9.052868 8.251805 9.138895 5.628193 6.806569 38 H 10.948816 8.934237 10.737149 7.000181 8.930612 39 H 9.394157 7.149747 9.326149 4.970461 8.062645 40 H 7.090266 6.300065 7.439013 2.715120 5.606365 41 H 3.370903 5.049704 3.984429 3.177993 4.526672 42 H 3.392000 7.793998 4.575704 6.935030 6.045757 43 H 2.137638 7.927931 3.981700 6.552627 4.539565 44 H 2.798606 5.165991 2.714779 3.632390 2.589456 45 H 4.098294 4.599662 3.804971 2.542225 3.073666 46 H 4.287215 7.272960 6.137348 2.601873 3.063058 47 H 4.442346 8.509776 6.750631 3.871357 2.518182 48 H 3.110043 7.759242 5.625990 3.703320 2.482896 36 37 38 39 40 36 H 0.000000 37 H 2.326836 0.000000 38 H 4.727357 2.463733 0.000000 39 H 6.300979 4.963766 4.306795 0.000000 40 H 4.754067 4.301951 4.962795 2.478729 0.000000 41 H 8.235359 8.798875 10.074212 7.343907 5.467760 42 H 11.076803 12.186799 13.861050 11.580666 9.512676 43 H 9.663621 11.066870 13.037497 11.508135 9.212017 44 H 5.931436 6.942132 8.886594 8.180943 6.012979 45 H 4.752258 5.371831 7.172037 6.529268 4.480464 46 H 5.820867 6.883403 8.455060 6.349037 4.005822 47 H 5.432200 7.025803 8.922475 7.550751 5.149490 48 H 6.732996 8.123215 9.927111 8.052118 5.664808 41 42 43 44 45 41 H 0.000000 42 H 4.293096 0.000000 43 H 4.956772 2.524630 0.000000 44 H 4.447025 5.942595 4.508986 0.000000 45 H 4.535050 7.161312 6.068362 1.772715 0.000000 46 H 3.569831 6.513057 6.129982 4.760938 4.373914 47 H 4.943100 6.955406 6.027952 4.926942 4.835244 48 H 3.569415 5.228647 4.627013 4.446723 4.743083 46 47 48 46 H 0.000000 47 H 1.776710 0.000000 48 H 1.773777 1.773639 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2351854 0.0740065 0.0658605 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.5868541193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.5324891520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.006134 0.004542 -0.004477 Rot= 1.000000 -0.000047 0.000260 -0.000092 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2367 729. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 2787 2668. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25398015 A.U. after 10 cycles NFock= 10 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 -0.000092552 0.000413896 -0.000152338 2 9 -0.000068236 0.000781786 0.000088307 3 9 -0.000394313 0.000077388 0.000188876 4 8 -0.000825903 -0.000783976 0.001266566 5 7 0.000933321 -0.000321331 0.000812320 6 7 -0.000358629 -0.001087984 0.000811310 7 7 -0.000399014 0.000508402 -0.000600768 8 7 0.000208158 -0.000053345 -0.000966811 9 7 -0.000171723 0.000159990 -0.000278592 10 6 -0.001978813 0.000114675 -0.001019688 11 6 0.001265586 0.000553689 0.000285669 12 6 0.000958545 0.000092015 -0.000219653 13 6 -0.000681775 0.000106922 0.000086932 14 6 0.000142151 -0.000002825 0.000409854 15 6 0.000095866 0.000058110 0.000135057 16 6 -0.000067579 -0.000555891 0.000098136 17 6 -0.000037430 -0.000076050 -0.000185308 18 6 0.000496967 -0.000108939 -0.000142321 19 6 0.000325556 -0.000315778 0.000595904 20 6 0.000224058 -0.000060406 0.000028724 21 6 0.000228238 -0.000160029 -0.000487498 22 6 0.000294531 -0.000102963 -0.000423112 23 6 0.000004237 0.000053280 -0.000036758 24 6 -0.000410555 0.000116770 0.000382245 25 6 -0.000444215 0.000164780 0.000184379 26 6 -0.000197455 -0.000693753 -0.000264356 27 6 -0.000034732 0.000063302 0.000230622 28 6 0.000273031 0.000043664 -0.000104003 29 6 0.000173179 -0.000111319 -0.000046500 30 6 -0.000011776 -0.000052147 0.000132693 31 6 0.000108841 -0.000023823 -0.000112629 32 1 -0.000204862 -0.000033601 -0.000088459 33 1 0.000170050 0.000070245 -0.000213629 34 1 0.000310692 0.000995927 -0.000043169 35 1 0.000158859 -0.000173019 0.000132482 36 1 0.000054563 -0.000012902 -0.000085923 37 1 -0.000073837 0.000089252 -0.000068504 38 1 0.000182598 -0.000071973 0.000009436 39 1 0.000006550 0.000015020 0.000169276 40 1 -0.000113811 0.000094284 0.000020586 41 1 0.000038482 0.000026167 0.000046579 42 1 0.000055343 -0.000028051 0.000060495 43 1 -0.000050470 -0.000006890 0.000041065 44 1 -0.000258264 0.000279845 -0.000485858 45 1 0.000222016 0.000038657 -0.000043152 46 1 -0.000101761 -0.000023187 -0.000154132 47 1 -0.000100243 -0.000116561 -0.000015516 48 1 0.000146530 0.000058675 0.000021162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001978813 RMS 0.000402010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975137 RMS 0.000401163 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= 6.53D-05 DEPred=-1.18D-04 R=-5.53D-01 Trust test=-5.53D-01 RLast= 1.25D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00205 0.00328 0.00358 0.00643 0.00817 Eigenvalues --- 0.01135 0.01203 0.01280 0.01480 0.01626 Eigenvalues --- 0.01693 0.01707 0.01730 0.01802 0.01818 Eigenvalues --- 0.02012 0.02060 0.02067 0.02127 0.02135 Eigenvalues --- 0.02168 0.02169 0.02174 0.02178 0.02198 Eigenvalues --- 0.02201 0.02204 0.02216 0.02226 0.02231 Eigenvalues --- 0.02243 0.02244 0.02271 0.02357 0.02432 Eigenvalues --- 0.02460 0.02516 0.02557 0.04330 0.04514 Eigenvalues --- 0.04838 0.05401 0.05544 0.05595 0.05630 Eigenvalues --- 0.05842 0.06613 0.07354 0.09385 0.12460 Eigenvalues --- 0.14689 0.15994 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16063 0.16389 Eigenvalues --- 0.17469 0.17570 0.19855 0.21848 0.22030 Eigenvalues --- 0.22378 0.22724 0.23308 0.23497 0.23723 Eigenvalues --- 0.23743 0.24384 0.24624 0.24863 0.24962 Eigenvalues --- 0.24994 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.26080 0.27199 0.28648 0.29161 0.29702 Eigenvalues --- 0.30660 0.31763 0.33255 0.34219 0.34439 Eigenvalues --- 0.34449 0.34543 0.34582 0.34762 0.35279 Eigenvalues --- 0.35358 0.35360 0.35391 0.35423 0.35439 Eigenvalues --- 0.35633 0.35846 0.35882 0.35904 0.36095 Eigenvalues --- 0.37121 0.38873 0.41006 0.41558 0.42321 Eigenvalues --- 0.42972 0.42999 0.44340 0.45340 0.45687 Eigenvalues --- 0.46556 0.46671 0.46848 0.46869 0.47504 Eigenvalues --- 0.47736 0.47880 0.48093 0.49263 0.51592 Eigenvalues --- 0.52241 0.53390 0.54265 0.55784 0.59210 Eigenvalues --- 0.62197 0.64118 1.25994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.06229771D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34420 0.34434 0.31146 Iteration 1 RMS(Cart)= 0.07309476 RMS(Int)= 0.00050789 Iteration 2 RMS(Cart)= 0.00151313 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28407 -0.00033 0.00120 -0.00274 -0.00154 3.28253 R2 3.24188 0.00025 0.00083 -0.00126 -0.00043 3.24145 R3 2.56368 0.00028 0.00111 -0.00189 -0.00078 2.56290 R4 2.54059 -0.00044 -0.00267 0.00477 0.00211 2.54269 R5 2.65206 -0.00031 -0.00235 0.00422 0.00187 2.65393 R6 1.84635 -0.00055 -0.00213 0.00390 0.00178 1.84812 R7 2.55046 -0.00105 -0.00063 0.00044 -0.00019 2.55027 R8 2.54284 0.00081 0.00202 -0.00319 -0.00117 2.54167 R9 2.72376 -0.00058 -0.00279 0.00481 0.00202 2.72578 R10 2.49688 -0.00007 -0.00023 0.00036 0.00014 2.49702 R11 2.56680 -0.00005 -0.00034 0.00058 0.00023 2.56704 R12 2.49646 -0.00160 -0.00263 0.00394 0.00131 2.49776 R13 2.46289 -0.00036 -0.00088 0.00160 0.00072 2.46361 R14 2.60073 -0.00033 -0.00055 0.00084 0.00030 2.60102 R15 2.19789 -0.00035 -0.00040 0.00065 0.00025 2.19814 R16 2.04388 -0.00022 -0.00033 0.00036 0.00003 2.04392 R17 2.04208 0.00008 0.00031 -0.00054 -0.00023 2.04185 R18 2.93888 -0.00033 -0.00035 0.00040 0.00005 2.93893 R19 2.06069 0.00048 0.00085 -0.00116 -0.00031 2.06037 R20 2.06176 -0.00008 0.00058 -0.00119 -0.00061 2.06114 R21 2.95506 -0.00055 -0.00082 0.00161 0.00079 2.95585 R22 2.87331 -0.00023 0.00002 -0.00061 -0.00059 2.87272 R23 2.89678 0.00002 -0.00008 0.00020 0.00012 2.89690 R24 2.83929 -0.00120 -0.00135 0.00188 0.00053 2.83981 R25 2.06605 -0.00025 0.00041 -0.00089 -0.00049 2.06556 R26 2.06409 -0.00010 -0.00019 0.00026 0.00006 2.06415 R27 2.06538 0.00015 0.00031 -0.00042 -0.00010 2.06528 R28 2.06585 -0.00000 -0.00002 0.00001 -0.00000 2.06585 R29 2.59145 0.00033 0.00012 -0.00012 0.00000 2.59145 R30 2.04286 -0.00010 -0.00018 0.00022 0.00004 2.04290 R31 2.77219 0.00010 -0.00011 0.00033 0.00023 2.77242 R32 2.70076 0.00036 0.00073 -0.00104 -0.00031 2.70044 R33 2.65153 -0.00044 -0.00092 0.00138 0.00045 2.65199 R34 2.65132 -0.00063 -0.00104 0.00146 0.00042 2.65173 R35 2.61865 0.00022 -0.00003 0.00023 0.00020 2.61885 R36 2.05138 0.00007 0.00033 -0.00055 -0.00022 2.05116 R37 2.65140 -0.00054 -0.00073 0.00092 0.00019 2.65159 R38 2.05070 -0.00002 0.00012 -0.00025 -0.00013 2.05057 R39 2.64944 -0.00037 -0.00063 0.00088 0.00025 2.64969 R40 2.62010 0.00026 0.00005 0.00012 0.00017 2.62027 R41 2.05091 -0.00006 0.00005 -0.00017 -0.00012 2.05079 R42 2.04979 -0.00004 0.00008 -0.00019 -0.00011 2.04967 R43 2.63595 -0.00022 -0.00027 0.00026 -0.00002 2.63593 R44 2.63878 0.00035 0.00001 0.00016 0.00017 2.63895 R45 2.62251 -0.00017 0.00021 -0.00054 -0.00033 2.62217 R46 2.04652 0.00003 -0.00000 0.00005 0.00005 2.04657 R47 2.62342 -0.00024 0.00014 -0.00043 -0.00029 2.62313 R48 2.62993 0.00009 0.00000 0.00009 0.00009 2.63003 R49 2.04985 -0.00006 -0.00004 0.00002 -0.00003 2.04982 R50 2.62009 -0.00011 -0.00023 0.00036 0.00013 2.62022 R51 2.05024 0.00002 0.00009 -0.00015 -0.00006 2.05018 A1 1.56437 -0.00063 -0.00101 0.00133 0.00032 1.56469 A2 1.85271 -0.00031 0.00341 -0.00683 -0.00343 1.84928 A3 1.91400 0.00070 0.00038 0.00048 0.00087 1.91487 A4 2.10703 -0.00047 -0.00271 0.00426 0.00155 2.10858 A5 2.25694 -0.00023 0.00195 -0.00395 -0.00200 2.25494 A6 1.78807 -0.00150 -0.00186 0.00101 -0.00086 1.78721 A7 1.78625 -0.00094 -0.00083 -0.00027 -0.00110 1.78515 A8 1.96249 -0.00024 0.00009 -0.00012 -0.00003 1.96246 A9 2.00892 0.00156 0.00208 -0.00113 0.00095 2.00987 A10 2.12274 -0.00081 -0.00093 0.00028 -0.00065 2.12209 A11 2.15149 -0.00075 -0.00115 0.00086 -0.00030 2.15119 A12 1.92746 0.00018 0.00021 -0.00007 0.00014 1.92760 A13 2.14289 0.00015 0.00019 0.00012 0.00031 2.14320 A14 2.21280 -0.00033 -0.00039 -0.00009 -0.00048 2.21232 A15 1.94116 0.00046 -0.00049 0.00188 0.00138 1.94254 A16 1.90844 -0.00014 0.00201 -0.00421 -0.00220 1.90624 A17 1.86267 -0.00023 -0.00145 0.00191 0.00046 1.86313 A18 1.93386 -0.00030 -0.00177 0.00285 0.00108 1.93494 A19 1.91865 -0.00002 0.00065 -0.00130 -0.00065 1.91800 A20 1.89724 0.00023 0.00113 -0.00127 -0.00014 1.89710 A21 1.91945 -0.00025 0.00087 -0.00267 -0.00180 1.91764 A22 1.93033 -0.00081 -0.00254 0.00465 0.00211 1.93244 A23 1.87155 0.00060 -0.00045 0.00079 0.00033 1.87188 A24 1.91106 0.00104 0.00151 -0.00058 0.00093 1.91199 A25 1.90096 -0.00073 -0.00098 0.00115 0.00017 1.90112 A26 1.93000 0.00014 0.00158 -0.00338 -0.00180 1.92820 A27 1.93824 0.00042 -0.00112 0.00166 0.00055 1.93879 A28 1.91618 -0.00058 -0.00299 0.00593 0.00294 1.91913 A29 1.88984 0.00007 0.00136 -0.00258 -0.00123 1.88861 A30 1.91675 -0.00043 -0.00065 -0.00064 -0.00128 1.91547 A31 1.90945 -0.00021 0.00157 -0.00344 -0.00188 1.90757 A32 1.89260 0.00075 0.00194 -0.00105 0.00088 1.89348 A33 1.91974 0.00021 -0.00150 0.00316 0.00166 1.92140 A34 1.93006 0.00008 0.00151 -0.00247 -0.00096 1.92910 A35 1.92788 -0.00015 -0.00029 0.00011 -0.00018 1.92770 A36 1.89877 -0.00010 0.00054 -0.00105 -0.00051 1.89826 A37 1.89385 -0.00010 -0.00089 0.00127 0.00038 1.89423 A38 1.89276 0.00005 0.00063 -0.00103 -0.00040 1.89236 A39 1.98058 0.00080 0.00061 -0.00062 -0.00001 1.98057 A40 2.14952 0.00117 -0.00074 0.00243 0.00168 2.15120 A41 2.15308 -0.00198 0.00012 -0.00182 -0.00172 2.15137 A42 1.92595 0.00035 0.00042 -0.00023 0.00019 1.92614 A43 2.11030 -0.00016 0.00079 -0.00172 -0.00093 2.10937 A44 2.24657 -0.00019 -0.00122 0.00197 0.00075 2.24732 A45 1.99128 -0.00028 -0.00011 -0.00039 -0.00050 1.99078 A46 2.08309 0.00025 -0.00015 0.00076 0.00062 2.08370 A47 2.20876 0.00003 0.00025 -0.00037 -0.00012 2.20864 A48 2.11585 0.00008 0.00076 -0.00136 -0.00059 2.11526 A49 2.08901 0.00018 -0.00003 0.00041 0.00038 2.08938 A50 2.07833 -0.00026 -0.00073 0.00095 0.00022 2.07854 A51 2.10681 0.00017 0.00043 -0.00054 -0.00011 2.10669 A52 2.09763 -0.00020 -0.00113 0.00174 0.00061 2.09825 A53 2.07857 0.00002 0.00068 -0.00116 -0.00049 2.07808 A54 2.08884 0.00018 0.00095 -0.00151 -0.00056 2.08828 A55 2.10239 0.00011 0.00106 -0.00169 -0.00063 2.10177 A56 2.09191 -0.00029 -0.00202 0.00321 0.00119 2.09310 A57 2.09204 0.00014 0.00070 -0.00107 -0.00037 2.09166 A58 2.09429 0.00029 0.00131 -0.00206 -0.00075 2.09355 A59 2.09685 -0.00044 -0.00201 0.00313 0.00112 2.09797 A60 2.08873 0.00029 0.00150 -0.00237 -0.00087 2.08785 A61 2.09223 -0.00030 -0.00202 0.00322 0.00120 2.09343 A62 2.10222 0.00001 0.00052 -0.00085 -0.00033 2.10190 A63 2.10677 0.00005 -0.00015 0.00036 0.00021 2.10698 A64 2.08211 -0.00017 -0.00146 0.00245 0.00099 2.08311 A65 2.09428 0.00012 0.00162 -0.00283 -0.00121 2.09307 A66 2.10050 -0.00088 -0.00116 0.00098 -0.00017 2.10033 A67 2.13615 0.00082 0.00050 -0.00011 0.00040 2.13655 A68 2.04595 0.00005 0.00049 -0.00070 -0.00021 2.04574 A69 2.09428 0.00006 0.00031 -0.00060 -0.00029 2.09399 A70 2.08673 -0.00005 -0.00103 0.00185 0.00082 2.08755 A71 2.10213 -0.00001 0.00071 -0.00122 -0.00052 2.10162 A72 2.07205 0.00003 0.00108 -0.00199 -0.00091 2.07114 A73 2.07699 -0.00006 -0.00008 0.00009 0.00001 2.07700 A74 2.13414 0.00003 -0.00100 0.00190 0.00090 2.13504 A75 2.06455 0.00001 0.00074 -0.00139 -0.00065 2.06390 A76 2.09835 -0.00006 -0.00154 0.00278 0.00124 2.09959 A77 2.12029 0.00005 0.00080 -0.00139 -0.00059 2.11970 A78 2.08179 0.00008 0.00000 0.00010 0.00010 2.08189 A79 2.12008 0.00002 0.00088 -0.00157 -0.00069 2.11939 A80 2.08131 -0.00010 -0.00088 0.00148 0.00059 2.08190 A81 2.08335 0.00059 0.00093 -0.00111 -0.00018 2.08317 A82 2.05416 -0.00037 -0.00042 0.00042 0.00000 2.05416 A83 2.14565 -0.00022 -0.00053 0.00069 0.00016 2.14581 A84 3.13833 0.00019 0.00173 -0.00098 0.00074 3.13907 A85 3.14470 -0.00008 -0.00132 0.00242 0.00110 3.14580 D1 0.00284 -0.00008 -0.00300 0.00589 0.00288 0.00573 D2 -3.14037 -0.00018 0.00152 -0.00761 -0.00611 3.13671 D3 0.00560 0.00008 0.00220 -0.00385 -0.00165 0.00395 D4 -3.10939 0.00003 0.00259 -0.00472 -0.00213 -3.11153 D5 1.24503 -0.00009 -0.02595 0.03988 0.01393 1.25895 D6 -0.86792 -0.00070 -0.02676 0.03933 0.01258 -0.85535 D7 -2.97364 -0.00076 -0.02692 0.04025 0.01333 -2.96031 D8 0.00982 0.00005 0.00122 -0.00175 -0.00053 0.00929 D9 3.05164 0.00007 -0.00210 0.00557 0.00347 3.05510 D10 -0.01205 -0.00007 -0.00133 0.00169 0.00036 -0.01169 D11 3.13803 -0.00009 -0.00407 0.00686 0.00279 3.14082 D12 -3.04274 -0.00008 0.00274 -0.00709 -0.00436 -3.04710 D13 0.10734 -0.00010 -0.00001 -0.00192 -0.00193 0.10541 D14 -1.57864 -0.00010 -0.00456 0.00888 0.00432 -1.57432 D15 2.56320 0.00008 -0.00336 0.00692 0.00356 2.56675 D16 0.51400 0.00000 -0.00494 0.00956 0.00461 0.51861 D17 1.44141 -0.00002 -0.00879 0.01822 0.00943 1.45084 D18 -0.69993 0.00015 -0.00760 0.01626 0.00866 -0.69127 D19 -2.74913 0.00008 -0.00918 0.01890 0.00972 -2.73941 D20 -0.00478 -0.00003 -0.00079 0.00134 0.00055 -0.00423 D21 3.12852 -0.00000 -0.00039 0.00081 0.00042 3.12894 D22 -0.00211 -0.00001 0.00004 -0.00037 -0.00033 -0.00244 D23 -3.13525 -0.00004 -0.00037 0.00017 -0.00020 -3.13545 D24 0.00837 0.00004 0.00076 -0.00079 -0.00003 0.00834 D25 3.14106 0.00006 0.00365 -0.00623 -0.00258 3.13848 D26 -0.01054 0.00006 0.00293 -0.00621 -0.00328 -0.01382 D27 3.13268 0.00016 -0.00160 0.00731 0.00571 3.13838 D28 0.01520 -0.00001 -0.00119 0.00318 0.00199 0.01718 D29 -3.13734 -0.00002 -0.00197 0.00401 0.00204 -3.13529 D30 0.92500 0.00024 -0.01357 0.01821 0.00465 0.92964 D31 3.04947 -0.00026 -0.01519 0.02190 0.00671 3.05619 D32 -1.12129 0.00009 -0.01294 0.01811 0.00518 -1.11611 D33 3.05163 0.00017 -0.01258 0.01611 0.00354 3.05516 D34 -1.10708 -0.00033 -0.01420 0.01980 0.00560 -1.10148 D35 1.00534 0.00002 -0.01195 0.01602 0.00407 1.00941 D36 -1.13411 0.00024 -0.01188 0.01551 0.00363 -1.13047 D37 0.99037 -0.00025 -0.01350 0.01920 0.00570 0.99607 D38 3.10279 0.00010 -0.01125 0.01542 0.00416 3.10696 D39 -1.00431 -0.00056 -0.01478 -0.04116 -0.05593 -1.06024 D40 1.11879 -0.00122 -0.01832 -0.03687 -0.05519 1.06360 D41 -3.10108 -0.00060 -0.01689 -0.03628 -0.05317 3.12894 D42 -3.12223 -0.00041 -0.01521 -0.04044 -0.05565 3.10530 D43 -0.99913 -0.00107 -0.01876 -0.03615 -0.05491 -1.05404 D44 1.06419 -0.00045 -0.01733 -0.03556 -0.05290 1.01129 D45 1.06621 -0.00025 -0.01595 -0.03937 -0.05532 1.01089 D46 -3.09387 -0.00091 -0.01950 -0.03508 -0.05458 3.13473 D47 -1.03055 -0.00029 -0.01807 -0.03450 -0.05257 -1.08312 D48 -0.05258 0.00021 0.00744 0.00066 0.00810 -0.04448 D49 3.12680 0.00045 0.01249 -0.00479 0.00771 3.13451 D50 2.02389 -0.00016 0.00768 -0.00145 0.00624 2.03013 D51 -1.07991 0.00008 0.01274 -0.00690 0.00584 -1.07407 D52 -2.15851 0.00075 0.00990 -0.00352 0.00638 -2.15213 D53 1.02087 0.00099 0.01495 -0.00897 0.00598 1.02686 D54 1.00688 -0.00034 -0.00538 0.01102 0.00564 1.01251 D55 3.10452 -0.00028 -0.00471 0.01017 0.00546 3.10997 D56 -1.08325 -0.00027 -0.00314 0.00736 0.00422 -1.07904 D57 -1.11589 0.00040 -0.00046 0.00289 0.00243 -1.11346 D58 0.98175 0.00047 0.00021 0.00204 0.00225 0.98400 D59 3.07716 0.00048 0.00179 -0.00077 0.00101 3.07817 D60 3.09196 -0.00013 -0.00339 0.00665 0.00326 3.09521 D61 -1.09359 -0.00007 -0.00272 0.00580 0.00308 -1.09051 D62 1.00182 -0.00005 -0.00115 0.00298 0.00184 1.00366 D63 2.35650 -0.00005 -0.00596 0.00371 -0.00225 2.35425 D64 -0.78687 -0.00016 -0.00100 -0.01111 -0.01211 -0.79898 D65 -1.79077 -0.00019 -0.00972 0.00925 -0.00048 -1.79125 D66 1.34904 -0.00030 -0.00476 -0.00557 -0.01034 1.33871 D67 0.29490 -0.00024 -0.00703 0.00406 -0.00297 0.29192 D68 -2.84848 -0.00035 -0.00207 -0.01076 -0.01283 -2.86131 D69 -0.01273 -0.00006 -0.00109 0.00130 0.00022 -0.01251 D70 3.14073 -0.00004 -0.00024 0.00039 0.00015 3.14088 D71 3.09961 -0.00001 -0.00147 0.00218 0.00071 3.10032 D72 -0.03011 0.00001 -0.00062 0.00127 0.00065 -0.02946 D73 2.85014 0.00003 -0.00050 0.00144 0.00094 2.85107 D74 -0.28962 0.00002 -0.00102 0.00219 0.00117 -0.28845 D75 -0.30389 0.00001 -0.00138 0.00238 0.00100 -0.30289 D76 2.83954 -0.00000 -0.00191 0.00314 0.00123 2.84077 D77 3.13127 -0.00001 -0.00124 0.00220 0.00096 3.13223 D78 -0.03081 -0.00003 -0.00272 0.00456 0.00184 -0.02897 D79 -0.01215 0.00000 -0.00072 0.00145 0.00073 -0.01142 D80 3.10896 -0.00002 -0.00220 0.00381 0.00161 3.11057 D81 -3.13482 0.00001 0.00130 -0.00223 -0.00093 -3.13576 D82 -0.00121 0.00003 0.00207 -0.00351 -0.00144 -0.00265 D83 0.00857 0.00000 0.00079 -0.00149 -0.00070 0.00786 D84 -3.14101 0.00002 0.00155 -0.00277 -0.00121 3.14096 D85 0.00718 -0.00001 -0.00005 -0.00005 -0.00010 0.00708 D86 3.13850 -0.00001 -0.00044 0.00054 0.00010 3.13860 D87 -3.11415 0.00002 0.00144 -0.00242 -0.00098 -3.11513 D88 0.01717 0.00001 0.00105 -0.00182 -0.00078 0.01639 D89 3.13971 0.00000 0.00075 -0.00139 -0.00064 3.13907 D90 0.00148 0.00001 0.00077 -0.00134 -0.00057 0.00091 D91 0.00833 0.00001 0.00112 -0.00195 -0.00084 0.00750 D92 -3.12990 0.00001 0.00114 -0.00190 -0.00076 -3.13066 D93 3.13995 0.00000 -0.00068 0.00135 0.00067 3.14062 D94 0.00189 -0.00002 -0.00129 0.00221 0.00092 0.00281 D95 -0.00501 -0.00000 -0.00070 0.00130 0.00060 -0.00441 D96 3.14012 -0.00002 -0.00131 0.00216 0.00085 3.14097 D97 -0.00009 -0.00000 -0.00009 0.00013 0.00004 -0.00004 D98 -3.13364 -0.00002 -0.00084 0.00139 0.00055 -3.13310 D99 3.13795 0.00001 0.00053 -0.00073 -0.00020 3.13775 D100 0.00439 0.00000 -0.00023 0.00053 0.00030 0.00469 D101 -3.10212 0.00004 0.00196 -0.00219 -0.00023 -3.10235 D102 0.02980 0.00008 0.00013 0.00139 0.00152 0.03133 D103 0.00359 -0.00017 -0.00283 0.00299 0.00016 0.00375 D104 3.13551 -0.00013 -0.00466 0.00657 0.00191 3.13742 D105 -0.03278 0.00026 -0.00035 0.00273 0.00239 -0.03040 D106 3.10003 -0.00009 -0.00249 0.00298 0.00049 3.10052 D107 -3.13770 0.00051 0.00459 -0.00259 0.00200 -3.13570 D108 -0.00489 0.00016 0.00245 -0.00235 0.00011 -0.00479 D109 3.13891 0.00008 0.00145 -0.00171 -0.00026 3.13865 D110 0.00013 0.00006 0.00139 -0.00182 -0.00043 -0.00030 D111 0.00708 0.00003 0.00331 -0.00535 -0.00204 0.00504 D112 -3.13170 0.00002 0.00325 -0.00545 -0.00221 -3.13391 D113 -3.14154 0.00005 0.00055 -0.00030 0.00025 -3.14129 D114 0.00037 -0.00005 -0.00086 0.00100 0.00014 0.00051 D115 -0.00277 0.00007 0.00061 -0.00019 0.00042 -0.00235 D116 3.13915 -0.00003 -0.00080 0.00110 0.00031 3.13945 D117 0.00154 -0.00009 -0.00104 0.00090 -0.00014 0.00139 D118 -3.13980 -0.00016 -0.00137 0.00056 -0.00081 -3.14061 D119 -3.14038 0.00002 0.00039 -0.00042 -0.00003 -3.14041 D120 0.00147 -0.00006 0.00005 -0.00075 -0.00070 0.00077 D121 3.13529 -0.00037 -0.00261 0.00063 -0.00198 3.13331 D122 0.00234 -0.00003 -0.00051 0.00040 -0.00011 0.00223 D123 -0.00656 -0.00030 -0.00229 0.00096 -0.00132 -0.00788 D124 -3.13950 0.00005 -0.00019 0.00073 0.00054 -3.13896 Item Value Threshold Converged? Maximum Force 0.001975 0.000002 NO RMS Force 0.000401 0.000001 NO Maximum Displacement 0.280818 0.000006 NO RMS Displacement 0.073170 0.000004 NO Predicted change in Energy=-1.529703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997375 7.964901 6.709543 2 9 0 -2.035086 10.768711 2.804725 3 9 0 2.468674 9.480907 0.061181 4 8 0 1.050765 8.417741 4.516196 5 7 0 1.084671 11.180472 5.090121 6 7 0 2.089881 10.910358 5.949108 7 7 0 2.731393 12.471965 4.443369 8 7 0 -0.525537 7.364217 6.484813 9 7 0 3.814023 4.248255 11.915275 10 6 0 3.050836 11.710418 5.521932 11 6 0 1.486013 12.103434 4.197890 12 6 0 -0.147412 10.431825 5.135709 13 6 0 -0.085101 9.184411 4.209012 14 6 0 -1.388352 8.337215 4.383410 15 6 0 -1.386871 7.123889 3.446474 16 6 0 -1.514728 7.877992 5.808698 17 6 0 -2.202956 7.273629 8.063534 18 6 0 -0.886974 7.024827 7.768816 19 6 0 3.018723 4.723922 11.212221 20 6 0 0.114088 6.439799 8.667704 21 6 0 -0.091350 6.397464 10.055310 22 6 0 0.856212 5.832471 10.894026 23 6 0 2.037452 5.304701 10.350895 24 6 0 2.259084 5.349377 8.967090 25 6 0 1.301883 5.913414 8.137481 26 6 0 0.059532 9.647237 2.768242 27 6 0 1.205878 9.332124 2.038670 28 6 0 1.350752 9.797837 0.739617 29 6 0 0.385926 10.579655 0.119378 30 6 0 -0.764034 10.898388 0.835597 31 6 0 -0.906371 10.430664 2.133101 32 1 0 4.014313 11.750395 6.011792 33 1 0 0.845115 12.474319 3.411011 34 1 0 0.863756 7.993143 5.377126 35 1 0 -2.244306 8.974729 4.147453 36 1 0 -2.742228 7.068798 8.977818 37 1 0 -0.990334 6.825173 10.487799 38 1 0 0.693905 5.804664 11.966571 39 1 0 3.174444 4.940456 8.551602 40 1 0 1.464791 5.943396 7.065565 41 1 0 1.981788 8.729899 2.494929 42 1 0 0.534165 10.927679 -0.897242 43 1 0 -1.551336 11.505182 0.400869 44 1 0 -0.974358 11.084083 4.853786 45 1 0 -0.286648 10.118401 6.171097 46 1 0 -0.510050 6.501797 3.639633 47 1 0 -2.285835 6.521229 3.598417 48 1 0 -1.360176 7.447452 2.402595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902546 0.000000 3 F 8.739375 5.428566 0.000000 4 O 4.626367 4.240126 4.794575 0.000000 5 N 5.442934 3.889147 5.485820 2.821918 0.000000 6 N 5.927407 5.188695 6.070791 3.057145 1.349543 7 N 7.633345 5.320296 5.312158 4.389367 2.190419 8 N 2.553685 5.235682 7.396535 2.733148 4.370554 9 N 9.343888 12.638455 13.027285 8.931214 10.103847 10 C 7.212501 5.842656 5.927009 3.981646 2.081612 11 C 6.598229 4.015038 4.995561 3.724928 1.344994 12 C 4.084723 3.018326 5.787831 2.424038 1.442421 13 C 4.027556 2.878276 4.879977 1.404399 2.475678 14 C 2.852801 2.970300 5.904772 2.444056 3.833978 15 C 3.734788 3.757227 5.646323 2.959802 5.026525 16 C 1.737043 4.201295 7.174314 2.922952 4.263755 17 C 1.715299 6.316554 9.525432 4.947656 5.908731 18 C 2.541572 6.322738 8.757873 4.034176 5.322797 19 C 8.183611 11.522432 12.135780 7.896449 9.105367 20 C 3.980142 7.598220 9.426805 4.693041 6.017899 21 C 4.700637 8.686593 10.767728 6.005642 6.993804 22 C 6.075137 9.907717 11.543901 6.884634 7.895481 23 C 6.759111 10.167873 11.113274 6.686425 7.944068 24 C 6.290297 9.261955 9.819810 5.539435 7.100127 25 C 4.973050 7.946544 8.905898 4.410036 6.088964 26 C 5.263915 2.376229 3.627644 2.355748 2.965273 27 C 6.430684 3.626909 2.351011 2.645429 3.569655 28 C 7.609592 4.083034 1.345536 4.032023 4.572676 29 C 7.855823 3.620515 2.355519 4.944481 5.055444 30 C 6.935157 2.347308 3.613775 4.795197 4.647393 31 C 5.603223 1.356227 4.072569 3.682579 3.642860 32 H 7.998786 6.916950 6.553575 4.703828 3.123634 33 H 6.780848 3.401799 4.776799 4.209459 2.133269 34 H 4.084662 4.767002 5.748780 0.977986 3.207841 35 H 2.855026 2.250569 6.258276 3.362098 4.103171 36 H 2.452177 7.231631 10.605573 6.009369 6.831193 37 H 4.427460 8.699001 11.301859 6.508640 7.239419 38 H 6.777057 10.771656 12.585820 7.903392 8.737137 39 H 7.115603 9.702286 9.654070 5.734634 7.435510 40 H 4.911635 7.327180 7.910952 3.576742 5.610155 41 H 6.568125 4.515308 2.593106 2.247169 3.680374 42 H 8.894550 4.508978 2.598855 5.989322 6.017930 43 H 7.377262 2.560259 4.513707 5.765340 5.389161 44 H 4.155205 2.328787 6.115039 3.365185 2.074788 45 H 3.503645 3.848688 6.732702 2.723897 2.043776 46 H 4.213289 4.607533 5.527496 2.622089 5.151412 47 H 3.502797 4.328271 6.623978 3.946135 5.940879 48 H 4.636591 3.412913 4.927195 3.349838 5.209176 6 7 8 9 10 6 N 0.000000 7 N 2.262168 0.000000 8 N 4.438751 6.392510 0.000000 9 N 9.107768 11.163820 7.617802 0.000000 10 C 1.321367 1.358417 5.710258 9.856022 0.000000 11 C 2.203373 1.321759 5.633518 11.255288 2.087156 12 C 2.428187 3.595695 3.372430 9.994600 3.465943 13 C 3.276794 4.335386 2.947264 9.947628 4.235395 14 C 4.601150 5.837126 2.471249 10.025632 5.690441 15 C 5.717370 6.823182 3.167200 10.345973 6.710962 16 C 4.712554 6.402988 1.303686 8.880364 5.967755 17 C 6.010411 8.029701 2.305276 7.758404 7.331246 18 C 5.222102 7.336381 1.376403 6.855790 6.519938 19 C 8.175273 10.292332 6.471578 1.163205 9.010635 20 C 5.592890 7.815518 2.455337 5.388795 6.804395 21 C 6.479574 8.738497 3.724457 4.830167 7.658481 22 C 7.194379 9.445113 4.867919 3.507326 8.259905 23 C 7.127543 9.313973 5.075146 2.592213 8.085730 24 C 6.329404 8.450940 4.239739 3.510285 7.277281 25 C 5.511748 7.661889 2.859301 4.832735 6.595846 26 C 3.979410 4.233672 4.400840 11.265586 4.559323 27 C 4.308575 4.238912 5.161264 11.410324 4.603615 28 C 5.377994 4.772307 6.515386 12.718526 5.423909 29 C 6.082646 5.270574 7.189477 13.819612 6.129271 30 C 5.856020 5.264046 6.667900 13.709199 6.097079 31 C 4.875402 4.768393 5.337184 12.497809 5.364833 32 H 2.100721 2.150929 6.330288 9.548473 1.081595 33 H 3.230689 2.150305 6.118831 12.198568 3.147180 34 H 3.215695 4.941641 1.884848 8.091703 4.315371 35 H 5.077184 6.088991 3.318309 10.926206 6.116512 36 H 6.876041 8.928380 3.349039 7.718066 8.188246 37 H 6.839310 9.070426 4.065771 5.635605 8.053353 38 H 8.014157 10.256843 5.828285 3.487145 9.053531 39 H 6.602195 8.590547 4.882222 3.493208 7.417989 40 H 5.129125 7.148595 2.513446 5.649078 6.177125 41 H 4.086251 4.285019 4.906215 10.591749 4.380537 42 H 7.020902 5.977855 8.265348 14.816639 6.939172 43 H 6.662975 5.968102 7.430628 14.629819 6.888208 44 H 3.258753 3.978347 4.086453 10.932601 4.128063 45 H 2.514829 4.199152 2.782268 9.179853 3.754295 46 H 5.615045 6.840749 2.973055 9.605327 6.584276 47 H 6.628506 7.829290 3.484331 10.561478 7.688150 48 H 6.039236 6.793484 4.167500 11.291514 6.881873 11 12 13 14 15 11 C 0.000000 12 C 2.518304 0.000000 13 C 3.314999 1.555215 0.000000 14 C 4.741391 2.548191 1.564167 0.000000 15 C 5.797753 3.915637 2.553785 1.532974 0.000000 16 C 5.427108 2.973976 2.511884 1.502765 2.482965 17 C 7.202687 4.771962 4.795179 3.916390 4.691019 18 C 6.646414 4.368963 4.240166 3.665340 4.352281 19 C 10.295981 8.917879 8.864233 8.894429 9.245319 20 C 7.344261 5.336632 5.239514 4.920639 5.475591 21 C 8.327997 6.362522 6.476598 6.133132 6.773683 22 C 9.195643 7.437710 7.537306 7.328024 7.884492 23 C 9.186203 7.632771 7.568362 7.519518 7.918741 24 C 8.304227 6.804556 6.545379 6.575796 6.849750 25 C 7.339661 5.614902 5.296793 5.215863 5.540775 26 C 3.179881 2.502660 1.520179 2.534027 2.986530 27 C 3.524325 3.554207 2.529591 3.635612 3.685181 28 C 4.158572 4.687437 3.804558 4.786787 4.687393 29 C 4.490696 5.046769 4.346686 5.134059 5.114166 30 C 4.221358 4.369081 3.844294 4.419995 4.631570 31 C 3.575613 3.097043 2.556763 3.111064 3.590347 32 H 3.131641 4.452651 5.161345 6.594710 7.560303 33 H 1.080502 2.851574 3.510784 4.800995 5.797423 34 H 4.321145 2.651021 1.919359 2.485527 3.090038 35 H 4.868944 2.738018 2.170236 1.093050 2.156890 36 H 8.128547 5.727549 5.854712 4.954841 5.695243 37 H 8.576437 6.508711 6.768206 6.301449 7.058805 38 H 10.032663 8.293317 8.497603 8.261594 8.869161 39 H 8.550664 7.270364 6.891580 7.052015 7.185771 40 H 6.794856 5.144856 4.589797 4.589635 4.756402 41 H 3.811379 3.795230 2.723360 3.883092 3.851307 42 H 5.314959 6.091545 5.431050 6.188042 6.084987 43 H 4.899057 5.053890 4.694441 5.091484 5.338397 44 H 2.742754 1.090303 2.194372 2.817432 4.223011 45 H 3.313039 1.090711 2.182370 2.753580 4.195374 46 H 5.972792 4.220766 2.775102 2.166420 1.092302 47 H 6.763669 4.714752 3.508361 2.172440 1.092897 48 H 5.744740 4.224594 2.811758 2.171658 1.093202 16 17 18 19 20 16 C 0.000000 17 C 2.433762 0.000000 18 C 2.228010 1.371338 0.000000 19 C 7.726474 6.609172 5.692598 0.000000 20 C 3.591011 2.535544 1.467100 4.225602 0.000000 21 C 4.717169 3.032114 2.500932 3.716415 1.403370 22 C 5.972109 4.409890 3.771916 2.450833 2.424068 23 C 6.314378 5.204782 4.263594 1.429014 2.796589 24 C 5.532720 4.942566 3.760409 2.451298 2.424801 25 C 4.149229 3.760259 2.482388 3.717049 1.403238 26 C 3.853946 6.228402 5.725264 10.212572 6.715228 27 C 4.871274 7.221948 6.522133 10.424777 7.314482 28 C 6.131261 8.522924 7.880777 11.755942 8.698294 29 C 6.578741 8.985641 8.530591 12.816880 9.501904 30 C 5.866691 8.212944 7.942865 12.653363 9.054944 31 C 4.516220 6.842371 6.584936 11.419443 7.724595 32 H 6.753299 7.931299 7.031411 8.798124 7.104087 33 H 5.695962 7.614715 7.189406 11.209465 8.036333 34 H 2.420062 4.139953 3.118152 7.027092 3.715210 35 H 2.120106 4.269795 4.331136 9.781604 5.693906 36 H 3.493548 1.081057 2.214856 6.609051 2.941148 37 H 4.824666 2.747476 2.728262 4.583948 2.163563 38 H 6.862664 5.077731 4.648561 2.672420 3.409121 39 H 6.175839 5.882035 4.631682 2.673954 3.409882 40 H 3.768277 4.027137 2.682323 4.593101 2.153524 41 H 4.892079 7.116331 6.241070 9.649574 6.843684 42 H 7.646449 10.056810 9.610018 13.831078 10.573823 43 H 6.511717 8.777647 8.648791 13.555673 9.837291 44 H 3.388639 5.131423 4.998259 9.840023 6.107377 45 H 2.580494 3.917433 3.533171 8.089426 4.463826 46 H 2.758284 4.799224 4.179209 8.541497 5.067040 47 H 2.705689 4.528824 4.427488 9.451913 5.609272 48 H 3.436682 5.725969 5.403597 10.207933 6.514631 21 22 23 24 25 21 C 0.000000 22 C 1.385834 0.000000 23 C 2.411079 1.403161 0.000000 24 C 2.794146 2.431977 1.402153 0.000000 25 C 2.419395 2.793513 2.410559 1.386586 0.000000 26 C 7.980298 9.011965 8.959153 7.857184 6.656846 27 C 8.634903 9.528230 9.273874 8.060677 6.992302 28 C 10.021194 10.912411 10.631862 9.397083 8.355807 29 C 10.790796 11.783462 11.629128 10.447322 9.322165 30 C 10.281728 11.378080 11.387649 10.298152 9.079399 31 C 8.927058 10.050069 10.122931 9.085317 7.831635 32 H 7.865137 8.296483 8.017653 7.265510 6.778360 33 H 9.052726 10.005488 10.049233 9.145169 8.098989 34 H 5.034266 5.924926 5.774397 4.671646 3.483789 35 H 6.795608 8.062459 8.383630 7.526792 6.153652 36 H 2.939189 4.260180 5.276620 5.288634 4.289046 37 H 1.085427 2.135465 3.390879 3.879336 3.407280 38 H 2.149640 1.085112 2.159974 3.413790 3.878581 39 H 3.879359 3.414212 2.159371 1.085233 2.150495 40 H 3.400932 3.878117 3.395477 2.144658 1.084639 41 H 8.179091 8.955828 8.570373 7.307099 6.342969 42 H 11.868973 12.849080 12.664847 11.462890 10.361393 43 H 11.019464 12.168906 12.260847 11.215764 9.963127 44 H 7.056908 8.210659 8.525871 7.762813 6.534504 45 H 5.382436 6.479304 6.785562 6.086207 4.906323 46 H 6.430172 7.412212 7.277626 6.113753 4.884663 47 H 6.820745 7.973253 8.109668 7.131071 5.817582 48 H 7.827927 8.923281 8.905657 7.784186 6.506055 26 27 28 29 30 26 C 0.000000 27 C 1.394876 0.000000 28 C 2.409408 1.387593 0.000000 29 C 2.827086 2.431530 1.388102 0.000000 30 C 2.445150 2.789466 2.385948 1.391750 0.000000 31 C 1.396471 2.382710 2.727064 2.397356 1.386558 32 H 5.530296 5.433327 6.221162 7.018288 7.095880 33 H 3.003778 3.447732 3.815176 3.825631 3.421356 34 H 3.192034 3.613199 5.000057 5.878969 5.631663 35 H 2.768061 4.059368 5.021484 5.071420 4.106100 36 H 7.284027 8.298311 9.595212 10.029129 9.212751 37 H 8.286002 9.082727 10.456790 11.112802 10.478897 38 H 9.988846 10.548380 11.934042 12.776986 12.327619 39 H 8.081072 8.098166 9.378012 10.520400 10.514052 40 H 5.844671 6.067964 7.408599 8.420710 8.266324 41 H 2.147388 1.082998 2.149376 3.407582 3.872372 42 H 3.911596 3.408309 2.150039 1.084717 2.165389 43 H 3.413402 3.873861 3.384065 2.165369 1.084911 44 H 2.735498 3.968333 4.897647 4.951710 4.027972 45 H 3.452718 4.463499 5.681973 6.106425 5.413302 46 H 3.313236 3.676716 4.768286 5.461126 5.220836 47 H 3.995230 4.746156 5.668656 5.976022 5.395236 48 H 2.643543 3.204538 3.954610 4.251194 3.836642 31 32 33 34 35 31 C 0.000000 32 H 6.403051 0.000000 33 H 2.979476 4.163165 0.000000 34 H 4.427026 4.944265 4.893556 0.000000 35 H 2.822663 7.095801 4.725886 3.483627 0.000000 36 H 7.843638 8.738735 8.548569 5.179046 5.216601 37 H 9.099867 8.327000 9.239190 5.560645 6.811242 38 H 10.984438 9.046337 10.849183 6.945436 8.934260 39 H 9.380437 7.316507 9.413317 4.973478 8.064412 40 H 7.077230 6.428976 7.509508 2.722780 5.609078 41 H 3.371200 5.061905 4.018944 3.178029 4.544299 42 H 3.391924 7.779655 4.588009 6.934539 6.081354 43 H 2.138036 7.906898 3.967765 6.552116 4.573870 44 H 2.798875 5.164473 2.706444 3.634069 2.561454 45 H 4.097191 4.602939 3.801225 2.543726 3.039005 46 H 4.226429 7.324259 6.128601 2.670269 3.062828 47 H 4.397016 8.535831 6.728837 3.905158 2.514524 48 H 3.029541 7.773464 5.581182 3.753863 2.481691 36 37 38 39 40 36 H 0.000000 37 H 2.325624 0.000000 38 H 4.726276 2.462695 0.000000 39 H 6.302263 4.964513 4.308357 0.000000 40 H 4.756286 4.303122 4.963202 2.477319 0.000000 41 H 8.191669 8.737703 9.996382 7.243314 5.377973 42 H 11.096960 12.197287 13.847328 11.493414 9.440097 43 H 9.729531 11.133883 13.088257 11.483165 9.189595 44 H 6.021256 7.062625 9.013716 8.284356 6.104759 45 H 4.817430 5.474891 7.290907 6.667614 4.615006 46 H 5.813805 6.872599 8.442357 6.335671 3.993597 47 H 5.426425 7.016715 8.911695 7.539731 5.140253 48 H 6.729562 8.117545 9.919054 8.041026 5.655609 41 42 43 44 45 41 H 0.000000 42 H 4.293329 0.000000 43 H 4.956839 2.523473 0.000000 44 H 4.454794 5.947640 4.509844 0.000000 45 H 4.537396 7.161710 6.067795 1.772229 0.000000 46 H 3.533276 6.423555 6.050432 4.763097 4.420186 47 H 4.930367 6.897837 5.966874 4.910760 4.853358 48 H 3.580771 5.156494 4.528644 4.402530 4.742156 46 47 48 46 H 0.000000 47 H 1.776369 0.000000 48 H 1.774047 1.773337 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321198 0.0736214 0.0659728 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.6728856898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3132.6185611350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.020120 -0.000659 -0.001907 Rot= 1.000000 -0.000179 -0.000294 0.000594 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2247 846. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25402960 A.U. after 10 cycles NFock= 10 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 -0.000286568 0.000653500 -0.000174133 2 9 -0.000451751 0.000476498 0.000276924 3 9 -0.001074727 0.000293117 0.000506344 4 8 -0.001779302 0.000336924 0.000211313 5 7 -0.000002515 -0.001040891 0.001097666 6 7 -0.000345756 -0.000931656 0.000610501 7 7 -0.001035322 -0.000005583 -0.000505510 8 7 -0.000252163 0.000685792 0.000382299 9 7 -0.000381864 0.000338945 -0.000437765 10 6 -0.001643099 0.000143491 -0.000958415 11 6 0.001949178 0.001148079 0.000191176 12 6 0.001196705 -0.000099994 -0.000277157 13 6 0.000513748 -0.000090855 0.000266956 14 6 0.000501645 -0.000047482 0.000284575 15 6 -0.000043636 -0.000187999 0.000214472 16 6 0.000300574 -0.000391209 -0.000461996 17 6 -0.000007043 -0.000193602 -0.000136180 18 6 0.000367297 -0.000055642 -0.000068963 19 6 0.000640784 -0.000629905 0.000853721 20 6 0.000253792 -0.000027995 0.000063855 21 6 0.000417497 -0.000294290 -0.000629367 22 6 0.000220779 -0.000028457 -0.000813805 23 6 0.000149466 0.000033215 0.000050318 24 6 -0.000827274 0.000302100 0.000534277 25 6 -0.000488576 0.000155241 0.000217149 26 6 0.000074517 -0.000081935 -0.000435306 27 6 -0.000168420 0.000027433 0.000240008 28 6 0.001074967 -0.000186449 -0.000623500 29 6 0.000042116 -0.000103700 0.000021567 30 6 0.000044062 -0.000078287 0.000142182 31 6 0.000477862 0.000095812 -0.000217614 32 1 -0.000191466 -0.000020919 -0.000098772 33 1 0.000139787 0.000015368 -0.000315038 34 1 0.000874313 -0.000315473 -0.000544245 35 1 -0.000122838 0.000133111 -0.000029113 36 1 0.000095837 -0.000074791 -0.000090032 37 1 -0.000127991 0.000179607 -0.000107561 38 1 0.000288903 -0.000120264 0.000049331 39 1 0.000057868 -0.000009460 0.000261387 40 1 -0.000231651 0.000216702 -0.000108068 41 1 -0.000005221 0.000123601 0.000160760 42 1 0.000142975 -0.000064386 0.000071783 43 1 -0.000111298 -0.000003620 0.000091439 44 1 -0.000326910 0.000266382 -0.000478021 45 1 0.000004891 -0.000328675 0.000521637 46 1 0.000130880 0.000159559 0.000029987 47 1 -0.000091392 -0.000268580 0.000019751 48 1 0.000036341 -0.000102378 0.000139181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949178 RMS 0.000478947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078448 RMS 0.000374742 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.94D-05 DEPred=-1.53D-04 R= 3.23D-01 Trust test= 3.23D-01 RLast= 1.70D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00521 0.00658 0.00841 Eigenvalues --- 0.01159 0.01203 0.01285 0.01516 0.01663 Eigenvalues --- 0.01699 0.01708 0.01762 0.01802 0.01896 Eigenvalues --- 0.02016 0.02066 0.02080 0.02127 0.02135 Eigenvalues --- 0.02168 0.02170 0.02178 0.02184 0.02199 Eigenvalues --- 0.02204 0.02211 0.02217 0.02227 0.02231 Eigenvalues --- 0.02242 0.02247 0.02274 0.02359 0.02422 Eigenvalues --- 0.02466 0.02522 0.02562 0.04347 0.04570 Eigenvalues --- 0.04946 0.05401 0.05561 0.05609 0.05624 Eigenvalues --- 0.05909 0.06630 0.07363 0.09431 0.12475 Eigenvalues --- 0.15462 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16058 0.16312 0.16439 Eigenvalues --- 0.17488 0.19122 0.20714 0.21853 0.22023 Eigenvalues --- 0.22373 0.22722 0.23244 0.23497 0.23719 Eigenvalues --- 0.23738 0.24343 0.24625 0.24905 0.24987 Eigenvalues --- 0.24994 0.25000 0.25000 0.25000 0.25143 Eigenvalues --- 0.26399 0.27307 0.28929 0.29177 0.29714 Eigenvalues --- 0.30630 0.31543 0.33323 0.34299 0.34441 Eigenvalues --- 0.34451 0.34580 0.34702 0.34833 0.35283 Eigenvalues --- 0.35357 0.35362 0.35392 0.35424 0.35441 Eigenvalues --- 0.35634 0.35850 0.35889 0.35955 0.36096 Eigenvalues --- 0.37492 0.40262 0.41145 0.41606 0.42326 Eigenvalues --- 0.42931 0.42994 0.44640 0.45346 0.46179 Eigenvalues --- 0.46567 0.46716 0.46828 0.46856 0.47535 Eigenvalues --- 0.47746 0.47892 0.48198 0.49466 0.51936 Eigenvalues --- 0.52206 0.53413 0.54253 0.56050 0.59637 Eigenvalues --- 0.63373 0.64316 1.26137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.97134378D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28558 0.23509 0.18833 0.29100 Iteration 1 RMS(Cart)= 0.04226050 RMS(Int)= 0.00014619 Iteration 2 RMS(Cart)= 0.00048123 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28253 0.00001 0.00203 0.00000 0.00203 3.28456 R2 3.24145 0.00029 0.00100 0.00000 0.00100 3.24244 R3 2.56290 0.00063 0.00147 0.00000 0.00147 2.56436 R4 2.54269 -0.00122 -0.00366 0.00000 -0.00366 2.53903 R5 2.65393 -0.00082 -0.00324 0.00000 -0.00324 2.65069 R6 1.84812 -0.00051 -0.00293 0.00000 -0.00293 1.84520 R7 2.55027 -0.00099 -0.00043 0.00000 -0.00043 2.54984 R8 2.54167 0.00115 0.00251 0.00000 0.00251 2.54418 R9 2.72578 -0.00132 -0.00370 0.00000 -0.00370 2.72208 R10 2.49702 -0.00009 -0.00029 0.00000 -0.00029 2.49673 R11 2.56704 -0.00018 -0.00045 0.00000 -0.00045 2.56659 R12 2.49776 -0.00208 -0.00312 0.00000 -0.00312 2.49464 R13 2.46361 -0.00038 -0.00119 0.00000 -0.00120 2.46241 R14 2.60102 -0.00048 -0.00065 0.00000 -0.00065 2.60037 R15 2.19814 -0.00066 -0.00051 0.00000 -0.00051 2.19763 R16 2.04392 -0.00021 -0.00030 0.00000 -0.00030 2.04361 R17 2.04185 0.00015 0.00041 0.00000 0.00041 2.04226 R18 2.93893 -0.00082 -0.00029 0.00000 -0.00029 2.93864 R19 2.06037 0.00053 0.00092 0.00000 0.00092 2.06129 R20 2.06114 0.00059 0.00090 0.00000 0.00090 2.06204 R21 2.95585 -0.00073 -0.00104 0.00000 -0.00104 2.95481 R22 2.87272 -0.00007 0.00035 0.00000 0.00035 2.87307 R23 2.89690 0.00006 -0.00015 0.00000 -0.00015 2.89676 R24 2.83981 -0.00082 -0.00134 0.00000 -0.00134 2.83847 R25 2.06556 0.00018 0.00070 0.00000 0.00070 2.06627 R26 2.06415 0.00002 -0.00021 0.00000 -0.00021 2.06394 R27 2.06528 0.00023 0.00034 0.00000 0.00034 2.06562 R28 2.06585 -0.00016 -0.00002 0.00000 -0.00002 2.06584 R29 2.59145 0.00008 0.00007 0.00000 0.00007 2.59153 R30 2.04290 -0.00011 -0.00018 0.00000 -0.00018 2.04272 R31 2.77242 -0.00011 -0.00024 0.00000 -0.00024 2.77218 R32 2.70044 0.00055 0.00083 0.00000 0.00083 2.70127 R33 2.65199 -0.00069 -0.00109 0.00000 -0.00109 2.65090 R34 2.65173 -0.00091 -0.00116 0.00000 -0.00116 2.65058 R35 2.61885 0.00018 -0.00016 0.00000 -0.00016 2.61869 R36 2.05116 0.00013 0.00043 0.00000 0.00043 2.05159 R37 2.65159 -0.00068 -0.00075 0.00000 -0.00075 2.65084 R38 2.05057 0.00001 0.00019 0.00000 0.00019 2.05075 R39 2.64969 -0.00050 -0.00071 0.00000 -0.00071 2.64898 R40 2.62027 0.00027 -0.00007 0.00000 -0.00007 2.62020 R41 2.05079 -0.00005 0.00012 0.00000 0.00012 2.05091 R42 2.04967 0.00008 0.00014 0.00000 0.00014 2.04981 R43 2.63593 -0.00035 -0.00024 0.00000 -0.00024 2.63569 R44 2.63895 0.00009 -0.00013 0.00000 -0.00013 2.63882 R45 2.62217 -0.00003 0.00040 0.00000 0.00040 2.62257 R46 2.04657 -0.00001 -0.00003 0.00000 -0.00003 2.04654 R47 2.62313 -0.00018 0.00032 0.00000 0.00032 2.62345 R48 2.63003 0.00014 -0.00005 0.00000 -0.00005 2.62997 R49 2.04982 -0.00007 -0.00002 0.00000 -0.00002 2.04980 R50 2.62022 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A18 1.93494 -0.00023 -0.00214 0.00000 -0.00214 1.93280 A19 1.91800 -0.00014 0.00090 0.00000 0.00090 1.91890 A20 1.89710 0.00020 0.00104 0.00000 0.00104 1.89814 A21 1.91764 0.00058 0.00201 0.00000 0.00201 1.91965 A22 1.93244 -0.00023 -0.00307 0.00000 -0.00307 1.92937 A23 1.87188 -0.00042 -0.00084 0.00000 -0.00084 1.87104 A24 1.91199 -0.00069 0.00062 0.00000 0.00062 1.91261 A25 1.90112 -0.00013 -0.00089 0.00000 -0.00089 1.90023 A26 1.92820 0.00090 0.00220 0.00000 0.00220 1.93040 A27 1.93879 0.00033 -0.00125 0.00000 -0.00125 1.93754 A28 1.91913 -0.00076 -0.00388 0.00000 -0.00388 1.91525 A29 1.88861 0.00018 0.00167 0.00000 0.00166 1.89028 A30 1.91547 0.00024 0.00041 0.00000 0.00041 1.91589 A31 1.90757 0.00004 0.00246 0.00000 0.00246 1.91004 A32 1.89348 -0.00004 0.00067 0.00000 0.00067 1.89416 A33 1.92140 -0.00031 -0.00241 0.00000 -0.00241 1.91899 A34 1.92910 0.00024 0.00194 0.00000 0.00194 1.93104 A35 1.92770 0.00009 -0.00013 0.00000 -0.00013 1.92757 A36 1.89826 0.00002 0.00081 0.00000 0.00081 1.89907 A37 1.89423 0.00001 -0.00101 0.00000 -0.00100 1.89322 A38 1.89236 -0.00006 0.00080 0.00000 0.00080 1.89316 A39 1.98057 0.00026 0.00040 0.00000 0.00041 1.98098 A40 2.15120 -0.00016 -0.00190 0.00000 -0.00189 2.14931 A41 2.15137 -0.00010 0.00153 0.00000 0.00153 2.15290 A42 1.92614 0.00017 0.00021 0.00000 0.00021 1.92636 A43 2.10937 -0.00001 0.00130 0.00000 0.00130 2.11067 A44 2.24732 -0.00015 -0.00153 0.00000 -0.00153 2.24578 A45 1.99078 -0.00018 0.00020 0.00000 0.00020 1.99098 A46 2.08370 -0.00012 -0.00051 0.00000 -0.00051 2.08319 A47 2.20864 0.00029 0.00030 0.00000 0.00030 2.20895 A48 2.11526 0.00031 0.00103 0.00000 0.00103 2.11629 A49 2.08938 -0.00007 -0.00026 0.00000 -0.00026 2.08912 A50 2.07854 -0.00025 -0.00077 0.00000 -0.00077 2.07778 A51 2.10669 0.00018 0.00044 0.00000 0.00044 2.10713 A52 2.09825 -0.00028 -0.00137 0.00000 -0.00137 2.09688 A53 2.07808 0.00010 0.00090 0.00000 0.00090 2.07898 A54 2.08828 0.00030 0.00118 0.00000 0.00118 2.08946 A55 2.10177 0.00017 0.00132 0.00000 0.00132 2.10309 A56 2.09310 -0.00048 -0.00251 0.00000 -0.00251 2.09059 A57 2.09166 0.00025 0.00085 0.00000 0.00085 2.09251 A58 2.09355 0.00044 0.00160 0.00000 0.00161 2.09515 A59 2.09797 -0.00069 -0.00245 0.00000 -0.00245 2.09552 A60 2.08785 0.00047 0.00185 0.00000 0.00185 2.08971 A61 2.09343 -0.00050 -0.00251 0.00000 -0.00251 2.09092 A62 2.10190 0.00003 0.00066 0.00000 0.00066 2.10256 A63 2.10698 -0.00002 -0.00027 0.00000 -0.00027 2.10671 A64 2.08311 -0.00031 -0.00189 0.00000 -0.00189 2.08122 A65 2.09307 0.00033 0.00216 0.00000 0.00216 2.09523 A66 2.10033 -0.00053 -0.00083 0.00000 -0.00083 2.09950 A67 2.13655 0.00033 0.00010 0.00000 0.00010 2.13665 A68 2.04574 0.00020 0.00059 0.00000 0.00059 2.04633 A69 2.09399 0.00001 0.00043 0.00000 0.00043 2.09442 A70 2.08755 -0.00014 -0.00143 0.00000 -0.00142 2.08613 A71 2.10162 0.00013 0.00097 0.00000 0.00097 2.10259 A72 2.07114 0.00018 0.00152 0.00000 0.00152 2.07266 A73 2.07700 -0.00009 -0.00008 0.00000 -0.00008 2.07692 A74 2.13504 -0.00009 -0.00144 0.00000 -0.00144 2.13360 A75 2.06390 0.00007 0.00107 0.00000 0.00107 2.06496 A76 2.09959 -0.00019 -0.00213 0.00000 -0.00213 2.09746 A77 2.11970 0.00012 0.00106 0.00000 0.00106 2.12076 A78 2.08189 0.00002 -0.00008 0.00000 -0.00008 2.08182 A79 2.11939 0.00013 0.00122 0.00000 0.00122 2.12061 A80 2.08190 -0.00015 -0.00114 0.00000 -0.00114 2.08076 A81 2.08317 0.00031 0.00087 0.00000 0.00087 2.08404 A82 2.05416 -0.00011 -0.00031 0.00000 -0.00031 2.05385 A83 2.14581 -0.00020 -0.00056 0.00000 -0.00056 2.14525 A84 3.13907 0.00013 0.00058 0.00000 0.00058 3.13965 A85 3.14580 -0.00016 -0.00150 0.00000 -0.00150 3.14429 D1 0.00573 -0.00029 -0.00414 0.00000 -0.00414 0.00159 D2 3.13671 -0.00001 0.00515 0.00000 0.00515 -3.14132 D3 0.00395 0.00024 0.00272 0.00000 0.00272 0.00667 D4 -3.11153 0.00013 0.00351 0.00000 0.00351 -3.10801 D5 1.25895 -0.00009 -0.03087 0.00000 -0.03087 1.22809 D6 -0.85535 0.00054 -0.03096 0.00000 -0.03096 -0.88631 D7 -2.96031 -0.00017 -0.03133 0.00000 -0.03132 -2.99164 D8 0.00929 0.00005 0.00135 0.00000 0.00135 0.01064 D9 3.05510 0.00005 -0.00406 0.00000 -0.00406 3.05104 D10 -0.01169 -0.00005 -0.00136 0.00000 -0.00136 -0.01304 D11 3.14082 -0.00015 -0.00527 0.00000 -0.00526 3.13556 D12 -3.04710 -0.00002 0.00516 0.00000 0.00515 -3.04195 D13 0.10541 -0.00012 0.00125 0.00000 0.00125 0.10666 D14 -1.57432 -0.00000 -0.00662 0.00000 -0.00662 -1.58094 D15 2.56675 0.00010 -0.00527 0.00000 -0.00527 2.56148 D16 0.51861 -0.00009 -0.00726 0.00000 -0.00726 0.51135 D17 1.45084 0.00002 -0.01352 0.00000 -0.01352 1.43732 D18 -0.69127 0.00012 -0.01217 0.00000 -0.01218 -0.70345 D19 -2.73941 -0.00007 -0.01416 0.00000 -0.01417 -2.75358 D20 -0.00423 -0.00005 -0.00098 0.00000 -0.00098 -0.00521 D21 3.12894 0.00000 -0.00060 0.00000 -0.00060 3.12834 D22 -0.00244 0.00002 0.00020 0.00000 0.00020 -0.00224 D23 -3.13545 -0.00003 -0.00019 0.00000 -0.00019 -3.13564 D24 0.00834 0.00001 0.00069 0.00000 0.00069 0.00903 D25 3.13848 0.00012 0.00479 0.00000 0.00479 -3.13992 D26 -0.01382 0.00026 0.00436 0.00000 0.00436 -0.00947 D27 3.13838 -0.00002 -0.00494 0.00000 -0.00493 3.13345 D28 0.01718 -0.00007 -0.00222 0.00000 -0.00222 0.01497 D29 -3.13529 -0.00011 -0.00291 0.00000 -0.00291 -3.13821 D30 0.92964 -0.00007 -0.01601 0.00000 -0.01601 0.91363 D31 3.05619 -0.00043 -0.01813 0.00000 -0.01813 3.03805 D32 -1.11611 0.00017 -0.01562 0.00000 -0.01562 -1.13173 D33 3.05516 -0.00003 -0.01429 0.00000 -0.01429 3.04087 D34 -1.10148 -0.00039 -0.01642 0.00000 -0.01642 -1.11789 D35 1.00941 0.00022 -0.01390 0.00000 -0.01390 0.99551 D36 -1.13047 -0.00002 -0.01377 0.00000 -0.01377 -1.14425 D37 0.99607 -0.00038 -0.01590 0.00000 -0.01590 0.98017 D38 3.10696 0.00023 -0.01338 0.00000 -0.01338 3.09357 D39 -1.06024 0.00056 0.02992 0.00000 0.02992 -1.03032 D40 1.06360 0.00057 0.02701 0.00000 0.02700 1.09060 D41 3.12894 0.00020 0.02659 0.00000 0.02659 -3.12766 D42 3.10530 0.00044 0.02899 0.00000 0.02899 3.13429 D43 -1.05404 0.00044 0.02607 0.00000 0.02607 -1.02797 D44 1.01129 0.00007 0.02565 0.00000 0.02565 1.03695 D45 1.01089 0.00046 0.02832 0.00000 0.02832 1.03921 D46 3.13473 0.00047 0.02541 0.00000 0.02541 -3.12304 D47 -1.08312 0.00010 0.02499 0.00000 0.02499 -1.05813 D48 -0.04448 -0.00004 -0.00130 0.00000 -0.00130 -0.04578 D49 3.13451 0.00014 0.00283 0.00000 0.00283 3.13733 D50 2.03013 0.00034 0.00013 0.00000 0.00013 2.03026 D51 -1.07407 0.00052 0.00425 0.00000 0.00426 -1.06982 D52 -2.15213 -0.00002 0.00168 0.00000 0.00168 -2.15045 D53 1.02686 0.00015 0.00580 0.00000 0.00580 1.03266 D54 1.01251 -0.00042 -0.00803 0.00000 -0.00803 1.00448 D55 3.10997 -0.00044 -0.00734 0.00000 -0.00734 3.10263 D56 -1.07904 -0.00030 -0.00517 0.00000 -0.00517 -1.08420 D57 -1.11346 0.00015 -0.00261 0.00000 -0.00261 -1.11607 D58 0.98400 0.00014 -0.00192 0.00000 -0.00192 0.98208 D59 3.07817 0.00028 0.00025 0.00000 0.00025 3.07843 D60 3.09521 0.00003 -0.00517 0.00000 -0.00517 3.09005 D61 -1.09051 0.00002 -0.00448 0.00000 -0.00448 -1.09499 D62 1.00366 0.00016 -0.00231 0.00000 -0.00231 1.00136 D63 2.35425 -0.00016 -0.00374 0.00000 -0.00374 2.35051 D64 -0.79898 0.00015 0.00645 0.00000 0.00645 -0.79253 D65 -1.79125 -0.00009 -0.00757 0.00000 -0.00757 -1.79881 D66 1.33871 0.00022 0.00263 0.00000 0.00263 1.34133 D67 0.29192 0.00008 -0.00393 0.00000 -0.00393 0.28800 D68 -2.86131 0.00039 0.00626 0.00000 0.00627 -2.85504 D69 -0.01251 -0.00015 -0.00094 0.00000 -0.00094 -0.01345 D70 3.14088 -0.00010 -0.00017 0.00000 -0.00017 3.14071 D71 3.10032 -0.00002 -0.00175 0.00000 -0.00175 3.09857 D72 -0.02946 0.00002 -0.00099 0.00000 -0.00099 -0.03045 D73 2.85107 0.00005 -0.00111 0.00000 -0.00111 2.84997 D74 -0.28845 0.00004 -0.00171 0.00000 -0.00171 -0.29016 D75 -0.30289 0.00000 -0.00190 0.00000 -0.00190 -0.30479 D76 2.84077 -0.00001 -0.00251 0.00000 -0.00251 2.83826 D77 3.13223 -0.00002 -0.00168 0.00000 -0.00168 3.13055 D78 -0.02897 -0.00006 -0.00353 0.00000 -0.00353 -0.03250 D79 -0.01142 -0.00001 -0.00108 0.00000 -0.00108 -0.01250 D80 3.11057 -0.00005 -0.00293 0.00000 -0.00293 3.10764 D81 -3.13576 0.00002 0.00172 0.00000 0.00172 -3.13404 D82 -0.00265 0.00005 0.00268 0.00000 0.00268 0.00003 D83 0.00786 0.00002 0.00112 0.00000 0.00112 0.00899 D84 3.14096 0.00005 0.00209 0.00000 0.00209 -3.14013 D85 0.00708 -0.00001 0.00002 0.00000 0.00002 0.00710 D86 3.13860 -0.00002 -0.00045 0.00000 -0.00045 3.13815 D87 -3.11513 0.00004 0.00188 0.00000 0.00188 -3.11326 D88 0.01639 0.00002 0.00140 0.00000 0.00140 0.01779 D89 3.13907 0.00002 0.00105 0.00000 0.00105 3.14012 D90 0.00091 0.00002 0.00102 0.00000 0.00102 0.00193 D91 0.00750 0.00002 0.00150 0.00000 0.00150 0.00899 D92 -3.13066 0.00003 0.00146 0.00000 0.00146 -3.12920 D93 3.14062 -0.00001 -0.00101 0.00000 -0.00101 3.13961 D94 0.00281 -0.00003 -0.00169 0.00000 -0.00169 0.00112 D95 -0.00441 -0.00002 -0.00098 0.00000 -0.00098 -0.00539 D96 3.14097 -0.00004 -0.00166 0.00000 -0.00166 3.13930 D97 -0.00004 -0.00000 -0.00010 0.00000 -0.00010 -0.00014 D98 -3.13310 -0.00003 -0.00106 0.00000 -0.00105 -3.13415 D99 3.13775 0.00002 0.00058 0.00000 0.00058 3.13833 D100 0.00469 -0.00001 -0.00037 0.00000 -0.00037 0.00432 D101 -3.10235 0.00003 0.00174 0.00000 0.00174 -3.10061 D102 0.03133 0.00002 -0.00113 0.00000 -0.00113 0.03019 D103 0.00375 -0.00014 -0.00219 0.00000 -0.00218 0.00156 D104 3.13742 -0.00015 -0.00506 0.00000 -0.00506 3.13237 D105 -0.03040 0.00008 -0.00216 0.00000 -0.00216 -0.03256 D106 3.10052 -0.00005 -0.00231 0.00000 -0.00231 3.09821 D107 -3.13570 0.00027 0.00188 0.00000 0.00187 -3.13383 D108 -0.00479 0.00014 0.00173 0.00000 0.00173 -0.00306 D109 3.13865 0.00006 0.00128 0.00000 0.00129 3.13993 D110 -0.00030 0.00004 0.00132 0.00000 0.00132 0.00102 D111 0.00504 0.00008 0.00420 0.00000 0.00420 0.00923 D112 -3.13391 0.00006 0.00423 0.00000 0.00423 -3.12968 D113 -3.14129 0.00004 0.00018 0.00000 0.00018 -3.14111 D114 0.00051 -0.00004 -0.00079 0.00000 -0.00079 -0.00028 D115 -0.00235 0.00006 0.00015 0.00000 0.00014 -0.00220 D116 3.13945 -0.00002 -0.00083 0.00000 -0.00083 3.13862 D117 0.00139 -0.00006 -0.00065 0.00000 -0.00065 0.00075 D118 -3.14061 -0.00009 -0.00039 0.00000 -0.00039 -3.14100 D119 -3.14041 0.00002 0.00034 0.00000 0.00034 -3.14007 D120 0.00077 -0.00001 0.00060 0.00000 0.00060 0.00136 D121 3.13331 -0.00016 -0.00045 0.00000 -0.00045 3.13286 D122 0.00223 -0.00004 -0.00031 0.00000 -0.00031 0.00192 D123 -0.00788 -0.00013 -0.00070 0.00000 -0.00070 -0.00858 D124 -3.13896 -0.00001 -0.00056 0.00000 -0.00056 -3.13952 Item Value Threshold Converged? Maximum Force 0.002078 0.000002 NO RMS Force 0.000375 0.000001 NO Maximum Displacement 0.202170 0.000006 NO RMS Displacement 0.042350 0.000004 NO Predicted change in Energy=-9.547312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.001900 7.952027 6.684403 2 9 0 -2.045196 10.781339 2.829979 3 9 0 2.435019 9.533355 0.030037 4 8 0 1.046663 8.389448 4.471703 5 7 0 1.095728 11.128209 5.110738 6 7 0 2.088391 10.833476 5.975845 7 7 0 2.768088 12.399349 4.490612 8 7 0 -0.525602 7.362046 6.471785 9 7 0 3.817717 4.313891 11.938505 10 6 0 3.064844 11.622838 5.564681 11 6 0 1.521086 12.053341 4.229953 12 6 0 -0.143182 10.393833 5.137781 13 6 0 -0.088867 9.162894 4.189070 14 6 0 -1.389179 8.311536 4.360162 15 6 0 -1.374519 7.092806 3.430509 16 6 0 -1.516022 7.860502 5.787273 17 6 0 -2.206554 7.277465 8.046920 18 6 0 -0.888361 7.033545 7.757877 19 6 0 3.021514 4.779682 11.230323 20 6 0 0.113928 6.462753 8.664314 21 6 0 -0.092125 6.433398 10.051582 22 6 0 0.856281 5.879784 10.896766 23 6 0 2.039862 5.350023 10.361759 24 6 0 2.261651 5.383457 8.978040 25 6 0 1.304058 5.936073 8.141291 26 6 0 0.045620 9.652081 2.755852 27 6 0 1.186572 9.348912 2.013130 28 6 0 1.324849 9.839330 0.722250 29 6 0 0.357644 10.636335 0.125093 30 6 0 -0.786306 10.944910 0.855195 31 6 0 -0.921748 10.451841 2.143865 32 1 0 4.024174 11.643411 6.063440 33 1 0 0.895103 12.438837 3.437809 34 1 0 0.883110 7.970275 5.338288 35 1 0 -2.247864 8.943638 4.117931 36 1 0 -2.745795 7.076649 8.961999 37 1 0 -0.992546 6.864516 10.478222 38 1 0 0.694435 5.861930 11.969694 39 1 0 3.179835 4.974288 8.568908 40 1 0 1.467306 5.958364 7.069164 41 1 0 1.964398 8.738458 2.454921 42 1 0 0.501654 11.003802 -0.885263 43 1 0 -1.574969 11.562915 0.438969 44 1 0 -0.963939 11.057579 4.862791 45 1 0 -0.288768 10.063901 6.167652 46 1 0 -0.491029 6.482478 3.630079 47 1 0 -2.267350 6.480960 3.583195 48 1 0 -1.347060 7.410532 2.384866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876153 0.000000 3 F 8.737349 5.428578 0.000000 4 O 4.634462 4.239810 4.792123 0.000000 5 N 5.418035 3.897125 5.490973 2.812754 0.000000 6 N 5.892017 5.194779 6.096154 3.053017 1.349318 7 N 7.608163 5.342598 5.312399 4.363824 2.190238 8 N 2.554474 5.221444 7.414578 2.743702 4.320317 9 N 9.346058 12.616135 13.075407 8.946622 10.023101 10 C 7.178719 5.856553 5.949361 3.965156 2.080418 11 C 6.580463 4.036865 4.982459 3.702381 1.346321 12 C 4.065307 3.015587 5.785895 2.424242 1.440465 13 C 4.022268 2.879881 4.879016 1.402686 2.472893 14 C 2.851703 2.978547 5.904855 2.439639 3.830375 15 C 3.738242 3.796803 5.659687 2.937259 5.020933 16 C 1.738117 4.190095 7.180176 2.928800 4.237552 17 C 1.715827 6.286464 9.534340 4.960051 5.861267 18 C 2.542243 6.298285 8.775728 4.047435 5.264050 19 C 8.186005 11.500313 12.181452 7.912610 9.025617 20 C 3.980750 7.573075 9.453401 4.707456 5.946286 21 C 4.702224 8.652780 10.790159 6.021463 6.918394 22 C 6.076492 9.875062 11.572674 6.900442 7.815461 23 C 6.761120 10.144683 11.153514 6.702038 7.864607 24 C 6.289936 9.245794 9.865012 5.551509 7.022648 25 C 4.972712 7.931213 8.944940 4.421672 6.015475 26 C 5.254623 2.377441 3.626761 2.353821 2.971055 27 C 6.427704 3.628142 2.350594 2.642863 3.573420 28 C 7.604599 4.084985 1.343599 4.029633 4.579578 29 C 7.843251 3.620922 2.353951 4.941282 5.063928 30 C 6.917070 2.347622 3.612521 4.792628 4.656747 31 C 5.585032 1.357003 4.071826 3.680616 3.651030 32 H 7.961006 6.930778 6.586326 4.689080 3.122318 33 H 6.771888 3.429594 4.735618 4.182040 2.134640 34 H 4.111649 4.771652 5.747100 0.976435 3.173253 35 H 2.852830 2.253228 6.244039 3.359492 4.115534 36 H 2.453430 7.198419 10.613961 6.022370 6.782673 37 H 4.428684 8.657089 11.315276 6.523961 7.165881 38 H 6.779800 10.735015 12.612073 7.920372 8.656790 39 H 7.115626 9.693198 9.708355 5.744635 7.360244 40 H 4.908822 7.319115 7.954013 3.582445 5.540830 41 H 6.570472 4.515625 2.594881 2.243090 3.676801 42 H 8.881895 4.509873 2.595745 5.985730 6.026644 43 H 7.353916 2.559083 4.512909 5.762533 5.398798 44 H 4.137149 2.318997 6.101777 3.363688 2.075739 45 H 3.476798 3.839247 6.735786 2.731925 2.041237 46 H 4.218168 4.640667 5.552468 2.590244 5.127667 47 H 3.510141 4.371493 6.637343 3.926125 5.936380 48 H 4.638720 3.471002 4.935152 3.323112 5.217156 6 7 8 9 10 6 N 0.000000 7 N 2.262711 0.000000 8 N 4.373756 6.336233 0.000000 9 N 9.002715 11.042983 7.618444 0.000000 10 C 1.321215 1.358181 5.645218 9.726930 0.000000 11 C 2.204097 1.320105 5.587753 11.162230 2.085670 12 C 2.423955 3.593941 3.334298 9.945063 3.461810 13 C 3.274731 4.327558 2.940166 9.941226 4.229601 14 C 4.589565 5.831818 2.471083 10.026177 5.679252 15 C 5.697639 6.815013 3.168993 10.347352 6.692072 16 C 4.676102 6.374642 1.303053 8.880590 5.932036 17 C 5.948203 7.976721 2.305169 7.760094 7.268522 18 C 5.145499 7.268871 1.376059 6.857212 6.442014 19 C 8.070234 10.175817 6.472582 1.162937 8.884265 20 C 5.498144 7.727064 2.454569 5.390361 6.703888 21 C 6.381768 8.642787 3.723605 4.831114 7.551756 22 C 7.090319 9.338016 4.866945 3.508183 8.141963 23 C 7.021884 9.202917 5.075602 2.592386 7.963087 24 C 6.224621 8.343634 4.238503 3.511362 7.157236 25 C 5.411921 7.566028 2.858025 4.834127 6.486801 26 C 3.992113 4.238950 4.402126 11.271473 4.570461 27 C 4.326699 4.236068 5.172889 11.436233 4.616509 28 C 5.401073 4.778827 6.528266 12.749480 5.445881 29 C 6.104560 5.289254 7.195943 13.838429 6.155586 30 C 5.873445 5.288229 6.667155 13.711572 6.121290 31 C 4.887807 4.786951 5.332416 12.492876 5.382019 32 H 2.100220 2.150112 6.260774 9.395791 1.081433 33 H 3.231524 2.148959 6.082534 12.116859 3.145984 34 H 3.171294 4.887575 1.907676 8.095921 4.260567 35 H 5.081972 6.102507 3.317868 10.926446 6.123403 36 H 6.811771 8.872843 3.348414 7.718298 8.122385 37 H 6.746570 8.979321 4.064125 5.637087 7.952794 38 H 7.911106 10.147638 5.828022 3.486014 8.934825 39 H 6.499639 8.481365 4.881554 3.492449 7.296699 40 H 5.034661 7.058841 2.509754 5.651478 6.074690 41 H 4.098949 4.265217 4.922378 10.627791 4.381921 42 H 7.044257 5.998692 8.273077 14.839145 6.968136 43 H 6.679019 5.998131 7.425856 14.624252 6.914071 44 H 3.256660 3.983327 4.054376 10.881512 4.128349 45 H 2.505977 4.196564 2.729213 9.122970 3.747076 46 H 5.575591 6.809678 2.974917 9.607186 6.542952 47 H 6.606183 7.823450 3.486252 10.561034 7.667952 48 H 6.034402 6.801243 4.168939 11.293189 6.878927 11 12 13 14 15 11 C 0.000000 12 C 2.519505 0.000000 13 C 3.308822 1.555060 0.000000 14 C 4.742120 2.548168 1.563616 0.000000 15 C 5.799185 3.915066 2.552172 1.532897 0.000000 16 C 5.406401 2.953691 2.507439 1.502054 2.482684 17 C 7.160553 4.736279 4.787739 3.915302 4.694426 18 C 6.591663 4.325705 4.231985 3.664498 4.354994 19 C 10.206007 8.868656 8.858118 8.895354 9.247311 20 C 7.273123 5.287337 5.230650 4.919660 5.477697 21 C 8.250913 6.311346 6.466776 6.132047 6.776279 22 C 9.110498 7.385220 7.527636 7.326848 7.886247 23 C 9.099596 7.582588 7.561188 7.519844 7.920702 24 C 8.220713 6.755345 6.537837 6.574725 6.849724 25 C 7.264065 5.566615 5.288919 5.214719 5.541144 26 C 3.180569 2.501884 1.520363 2.535650 3.003638 27 C 3.512854 3.552963 2.529044 3.635822 3.695695 28 C 4.152630 4.686096 3.804603 4.788999 4.707934 29 C 4.495707 5.043478 4.345839 5.137304 5.146140 30 C 4.235761 4.365528 3.844050 4.425258 4.670860 31 C 3.589430 3.094036 2.556940 3.116307 3.625406 32 H 3.129723 4.448050 5.155903 6.580801 7.535663 33 H 1.080720 2.854818 3.502056 4.806589 5.807864 34 H 4.278650 2.639529 1.920360 2.497296 3.083255 35 H 4.887513 2.751880 2.171267 1.093421 2.158902 36 H 8.084924 5.692271 5.847438 4.954014 5.698951 37 H 8.501947 6.457384 6.756671 6.299352 7.061748 38 H 9.945879 8.241042 8.488111 8.261173 8.872052 39 H 8.467052 7.224025 6.885624 7.051713 7.185639 40 H 6.724042 5.098754 4.581007 4.586460 4.754234 41 H 3.786253 3.792083 2.720903 3.880552 3.848156 42 H 5.320358 6.088098 5.430149 6.191771 6.118970 43 H 4.919110 5.049317 4.693811 5.097229 5.382505 44 H 2.750886 1.090789 2.193053 2.823865 4.235496 45 H 3.314834 1.091186 2.183245 2.747491 4.183086 46 H 5.953399 4.206287 2.767460 2.164520 1.092192 47 H 6.769193 4.715867 3.507940 2.173907 1.093077 48 H 5.760754 4.234140 2.812290 2.171492 1.093193 16 17 18 19 20 16 C 0.000000 17 C 2.433674 0.000000 18 C 2.227351 1.371377 0.000000 19 C 7.727061 6.611027 5.694287 0.000000 20 C 3.589959 2.535660 1.466975 4.227432 0.000000 21 C 4.716824 3.033468 2.501050 3.717386 1.402794 22 C 5.971431 4.410906 3.771945 2.451473 2.423795 23 C 6.314486 5.206301 4.264850 1.429452 2.797983 24 C 5.530602 4.941570 3.759544 2.452492 2.424050 25 C 4.147009 3.759340 2.481563 3.718738 1.402624 26 C 3.852012 6.221453 5.722700 10.218262 6.714641 27 C 4.874786 7.225705 6.532104 10.449953 7.329306 28 C 6.135207 8.525535 7.891183 11.785513 8.714585 29 C 6.578462 8.978444 8.531823 12.834435 9.507707 30 C 5.862717 8.196838 7.934494 12.655149 9.048894 31 C 4.510280 6.824474 6.572898 11.414308 7.713735 32 H 6.714197 7.862420 6.946580 8.649439 6.992409 33 H 5.682839 7.583135 7.145692 11.131377 7.977479 34 H 2.443251 4.166857 3.141653 7.033401 3.731852 35 H 2.120255 4.267879 4.329654 9.782178 5.692315 36 H 3.493659 1.080961 2.214008 6.609327 2.939983 37 H 4.824004 2.748740 2.727582 4.585288 2.162397 38 H 6.863143 5.080121 4.649444 2.670811 3.409327 39 H 6.174042 5.881350 4.631256 2.673212 3.409459 40 H 3.763193 4.024088 2.679461 4.595661 2.151870 41 H 4.897826 7.127537 6.258298 9.684889 6.867287 42 H 7.646836 10.050068 9.612437 13.851960 10.581394 43 H 6.505052 8.754707 8.634410 13.549658 9.824476 44 H 3.373538 5.096276 4.957830 9.789856 6.060181 45 H 2.550648 3.869596 3.474389 8.031910 4.400426 46 H 2.757363 4.804531 4.183332 8.544073 5.070492 47 H 2.706583 4.534640 4.431132 9.452248 5.611470 48 H 3.436189 5.728463 5.405716 10.210187 6.516459 21 22 23 24 25 21 C 0.000000 22 C 1.385749 0.000000 23 C 2.411490 1.402763 0.000000 24 C 2.791977 2.429592 1.401780 0.000000 25 C 2.417823 2.792188 2.411501 1.386549 0.000000 26 C 7.975372 9.008989 8.962953 7.864323 6.662983 27 C 8.645923 9.542690 9.296172 8.086446 7.015386 28 C 10.032179 10.927870 10.657638 9.428175 8.383199 29 C 10.788983 11.785685 11.643208 10.468651 9.340643 30 C 10.266895 11.366034 11.387042 10.305358 9.085442 31 C 8.908880 10.033862 10.116001 9.084520 7.830422 32 H 7.745542 8.161862 7.875263 7.126599 6.655089 33 H 8.987875 9.932710 9.975111 9.074140 8.035915 34 H 5.052545 5.938649 5.782651 4.673307 3.488840 35 H 6.793874 8.060740 8.383559 7.525376 6.152156 36 H 2.939885 4.260371 5.276655 5.285989 4.286699 37 H 1.085653 2.136127 3.391571 3.877355 3.405531 38 H 2.150443 1.085213 2.158166 3.411026 3.877345 39 H 3.877247 3.411414 2.157551 1.085297 2.150913 40 H 3.398868 3.876863 3.396922 2.145999 1.084714 41 H 8.200722 8.981352 8.602631 7.341353 6.373713 42 H 11.868266 12.852920 12.681751 11.487847 10.382891 43 H 10.996049 12.148024 12.252706 11.217000 9.963730 44 H 7.004759 8.156692 8.475710 7.715917 6.490162 45 H 5.320162 6.417359 6.725600 6.025734 4.844720 46 H 6.434068 7.415068 7.280342 6.114392 4.885892 47 H 6.824507 7.975387 8.110488 7.128865 5.816193 48 H 7.829954 8.924704 8.907736 7.784714 6.506834 26 27 28 29 30 26 C 0.000000 27 C 1.394748 0.000000 28 C 2.409777 1.387805 0.000000 29 C 2.826130 2.430898 1.388271 0.000000 30 C 2.444586 2.789314 2.386830 1.391722 0.000000 31 C 1.396404 2.382973 2.728251 2.397149 1.386409 32 H 5.543864 5.451763 6.250550 7.051355 7.124215 33 H 2.992106 3.415012 3.783699 3.809457 3.424741 34 H 3.193562 3.612396 4.999630 5.878894 5.633251 35 H 2.759930 4.048430 5.009709 5.059313 4.097155 36 H 7.276064 8.301414 9.596667 10.019661 9.193656 37 H 8.275464 9.087275 10.459389 11.101212 10.454415 38 H 9.984041 10.560985 11.946637 12.775091 12.311026 39 H 8.093001 8.129493 9.416988 10.550903 10.529956 40 H 5.854007 6.094104 7.440800 8.445998 8.279964 41 H 2.146387 1.082980 2.150138 3.407594 3.872199 42 H 3.910606 3.407119 2.148894 1.084707 2.165988 43 H 3.412557 3.873746 3.385253 2.166117 1.084972 44 H 2.726504 3.957880 4.885362 4.936579 4.013113 45 H 3.452794 4.466307 5.683889 6.103938 5.407950 46 H 3.331463 3.693956 4.798055 5.500882 5.263123 47 H 4.011276 4.756031 5.689249 6.009676 5.437124 48 H 2.664907 3.211666 3.975230 4.291666 3.891807 31 32 33 34 35 31 C 0.000000 32 H 6.422231 0.000000 33 H 2.987205 4.161457 0.000000 34 H 4.429450 4.887132 4.855926 0.000000 35 H 2.816060 7.100158 4.749444 3.498529 0.000000 36 H 7.823428 8.665417 8.516213 5.205651 5.215226 37 H 9.073887 8.215572 9.176257 5.582089 6.808221 38 H 10.964773 8.910473 10.774462 6.961053 8.933321 39 H 9.386573 7.174084 9.341717 4.968681 8.063923 40 H 7.082195 6.314175 7.450549 2.717536 5.605722 41 H 3.370798 5.069796 3.975206 3.173813 4.533304 42 H 3.392101 7.816759 4.571989 6.934002 6.069273 43 H 2.137254 7.936722 3.982655 6.553819 4.565978 44 H 2.785904 5.163916 2.719281 3.628930 2.583026 45 H 4.091702 4.594256 3.807088 2.538585 3.048672 46 H 4.260304 7.276231 6.118541 2.649486 3.062968 47 H 4.432856 8.507984 6.746744 3.901770 2.520140 48 H 3.080347 7.765264 5.605340 3.742949 2.483017 36 37 38 39 40 36 H 0.000000 37 H 2.327620 0.000000 38 H 4.728314 2.464867 0.000000 39 H 6.299804 4.962580 4.304702 0.000000 40 H 4.752222 4.300426 4.962038 2.479999 0.000000 41 H 8.203023 8.753772 10.020884 7.281971 5.409922 42 H 11.087697 12.185857 13.846513 11.528619 9.468993 43 H 9.702549 11.099584 13.061740 11.494089 9.199234 44 H 5.985509 7.008256 8.958406 8.240910 6.064736 45 H 4.771690 5.414090 7.230970 6.610703 4.555431 46 H 5.819483 6.877102 8.446276 6.335765 3.992127 47 H 5.432797 7.022367 8.915645 7.536526 5.135440 48 H 6.732504 8.119496 9.921431 8.041793 5.654387 41 42 43 44 45 41 H 0.000000 42 H 4.292812 0.000000 43 H 4.956686 2.525581 0.000000 44 H 4.444245 5.932199 4.494322 0.000000 45 H 4.540697 7.159036 6.059635 1.773673 0.000000 46 H 3.535472 6.466537 6.096634 4.761803 4.393947 47 H 4.927168 6.934739 6.015964 4.927645 4.840627 48 H 3.568480 5.198373 4.591377 4.425816 4.740234 46 47 48 46 H 0.000000 47 H 1.776940 0.000000 48 H 1.773309 1.773987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337051 0.0739853 0.0660527 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4920433834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4376536612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.004065 0.001201 -0.000287 Rot= 1.000000 0.000033 -0.000004 -0.000245 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2984 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2789 2670. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25412034 A.U. after 10 cycles NFock= 10 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 0.000152330 0.000134427 -0.000062493 2 9 0.000063325 0.000182470 0.000006404 3 9 0.000158496 -0.000051747 -0.000091464 4 8 0.000124343 0.000258674 0.000073824 5 7 0.000706720 -0.000035076 0.000265531 6 7 -0.000140323 -0.000390110 0.000276031 7 7 0.000113351 0.000270686 -0.000199018 8 7 0.000180960 0.000098884 -0.000084872 9 7 -0.000015013 0.000044199 -0.000057198 10 6 -0.000716510 0.000072971 -0.000381370 11 6 -0.000017817 0.000013577 0.000204709 12 6 0.000074793 -0.000168385 -0.000197184 13 6 -0.000343078 0.000092955 -0.000030974 14 6 0.000237377 0.000082481 0.000119093 15 6 0.000028484 -0.000010611 0.000060408 16 6 -0.000486918 -0.000020019 -0.000035631 17 6 0.000021622 -0.000083571 -0.000113973 18 6 0.000153557 -0.000016841 0.000023487 19 6 0.000068326 -0.000099688 0.000155423 20 6 0.000106459 -0.000040045 -0.000010989 21 6 0.000012723 -0.000011660 -0.000185815 22 6 0.000168687 -0.000075428 -0.000056046 23 6 -0.000079890 0.000064876 -0.000044006 24 6 -0.000008594 -0.000018444 0.000156072 25 6 -0.000229357 0.000111088 0.000038986 26 6 -0.000073077 -0.000213511 -0.000077819 27 6 0.000031941 0.000022663 0.000091120 28 6 -0.000342028 0.000147807 0.000208280 29 6 0.000196004 -0.000086846 -0.000103362 30 6 -0.000042189 -0.000028704 0.000094469 31 6 -0.000028384 0.000060218 -0.000017859 32 1 -0.000066991 -0.000017703 -0.000023605 33 1 0.000079196 0.000027983 -0.000069108 34 1 -0.000051734 -0.000284942 0.000147181 35 1 0.000041637 -0.000032967 0.000024181 36 1 -0.000022627 0.000014265 -0.000046715 37 1 -0.000012872 0.000003562 -0.000016147 38 1 0.000035201 -0.000013326 -0.000016521 39 1 -0.000020938 0.000012986 0.000041196 40 1 -0.000012901 0.000012085 -0.000002314 41 1 0.000014261 -0.000001930 -0.000006560 42 1 -0.000018794 0.000004569 0.000029112 43 1 -0.000000211 -0.000000375 -0.000007376 44 1 -0.000021447 0.000129710 -0.000161203 45 1 -0.000003804 -0.000061757 0.000055235 46 1 0.000004699 -0.000023755 -0.000019203 47 1 -0.000024765 -0.000059581 0.000008487 48 1 0.000005771 -0.000016113 0.000039596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716510 RMS 0.000149561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556510 RMS 0.000117612 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= -9.07D-05 DEPred=-9.55D-05 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.5227D-01 3.4700D-01 Trust test= 9.50D-01 RLast= 1.16D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00331 0.00558 0.00738 0.00880 Eigenvalues --- 0.01162 0.01203 0.01297 0.01510 0.01684 Eigenvalues --- 0.01703 0.01718 0.01752 0.01802 0.01995 Eigenvalues --- 0.02014 0.02066 0.02088 0.02127 0.02135 Eigenvalues --- 0.02169 0.02170 0.02177 0.02182 0.02200 Eigenvalues --- 0.02204 0.02210 0.02217 0.02227 0.02231 Eigenvalues --- 0.02243 0.02246 0.02272 0.02361 0.02428 Eigenvalues --- 0.02468 0.02521 0.02557 0.04357 0.04573 Eigenvalues --- 0.04958 0.05408 0.05549 0.05597 0.05645 Eigenvalues --- 0.05916 0.06701 0.07363 0.09416 0.12558 Eigenvalues --- 0.15642 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16047 0.16327 0.16504 Eigenvalues --- 0.17393 0.19112 0.20671 0.21871 0.22015 Eigenvalues --- 0.22385 0.22789 0.23240 0.23487 0.23727 Eigenvalues --- 0.23763 0.24332 0.24627 0.24885 0.24987 Eigenvalues --- 0.24993 0.24999 0.25000 0.25000 0.25144 Eigenvalues --- 0.26316 0.26824 0.27440 0.29160 0.29867 Eigenvalues --- 0.30697 0.31158 0.33268 0.34294 0.34435 Eigenvalues --- 0.34453 0.34581 0.34696 0.34734 0.35287 Eigenvalues --- 0.35355 0.35360 0.35391 0.35424 0.35437 Eigenvalues --- 0.35633 0.35856 0.35884 0.35908 0.36101 Eigenvalues --- 0.38339 0.39982 0.41055 0.41595 0.42315 Eigenvalues --- 0.42919 0.43093 0.44808 0.45345 0.45809 Eigenvalues --- 0.46560 0.46691 0.46841 0.46874 0.47512 Eigenvalues --- 0.47751 0.47875 0.48031 0.49400 0.52038 Eigenvalues --- 0.52163 0.53393 0.54268 0.56231 0.59305 Eigenvalues --- 0.62780 0.63884 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.24182140D-05. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.80628 0.14790 -0.02073 0.06656 0.00000 Iteration 1 RMS(Cart)= 0.01076539 RMS(Int)= 0.00003556 Iteration 2 RMS(Cart)= 0.00005850 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28456 -0.00026 -0.00023 -0.00136 -0.00158 3.28298 R2 3.24244 0.00005 -0.00013 -0.00001 -0.00014 3.24230 R3 2.56436 -0.00000 -0.00018 -0.00026 -0.00044 2.56392 R4 2.53903 0.00019 0.00045 0.00103 0.00148 2.54051 R5 2.65069 0.00012 0.00039 0.00090 0.00129 2.65198 R6 1.84520 0.00026 0.00032 0.00132 0.00164 1.84683 R7 2.54984 -0.00038 0.00008 -0.00080 -0.00072 2.54912 R8 2.54418 0.00007 -0.00033 -0.00021 -0.00054 2.54364 R9 2.72208 -0.00006 0.00045 0.00059 0.00103 2.72312 R10 2.49673 0.00001 0.00004 0.00005 0.00008 2.49682 R11 2.56659 -0.00002 0.00006 0.00005 0.00010 2.56669 R12 2.49464 -0.00033 0.00041 -0.00013 0.00028 2.49492 R13 2.46241 0.00006 0.00013 0.00046 0.00059 2.46300 R14 2.60037 -0.00010 0.00008 -0.00005 0.00002 2.60040 R15 2.19763 -0.00006 0.00006 0.00003 0.00010 2.19773 R16 2.04361 -0.00007 0.00005 -0.00020 -0.00015 2.04346 R17 2.04226 0.00001 -0.00005 -0.00006 -0.00010 2.04216 R18 2.93864 -0.00028 0.00002 -0.00088 -0.00087 2.93777 R19 2.06129 0.00013 -0.00011 0.00022 0.00011 2.06140 R20 2.06204 0.00007 -0.00010 0.00003 -0.00008 2.06196 R21 2.95481 -0.00030 0.00002 -0.00014 -0.00012 2.95468 R22 2.87307 -0.00011 0.00001 -0.00077 -0.00076 2.87231 R23 2.89676 0.00003 0.00001 0.00015 0.00017 2.89692 R24 2.83847 -0.00033 0.00009 -0.00021 -0.00013 2.83835 R25 2.06627 -0.00006 -0.00010 -0.00018 -0.00028 2.06599 R26 2.06394 0.00001 0.00003 0.00006 0.00009 2.06403 R27 2.06562 0.00006 -0.00005 0.00014 0.00010 2.06571 R28 2.06584 -0.00004 0.00000 -0.00015 -0.00015 2.06569 R29 2.59153 0.00007 0.00001 0.00001 0.00002 2.59155 R30 2.04272 -0.00003 0.00003 -0.00008 -0.00005 2.04267 R31 2.77218 0.00002 0.00002 0.00013 0.00015 2.77233 R32 2.70127 0.00012 -0.00011 0.00019 0.00008 2.70135 R33 2.65090 -0.00013 0.00014 -0.00014 -0.00000 2.65089 R34 2.65058 -0.00022 0.00015 -0.00032 -0.00017 2.65040 R35 2.61869 0.00011 0.00001 0.00030 0.00031 2.61900 R36 2.05159 0.00001 -0.00005 -0.00006 -0.00011 2.05147 R37 2.65084 -0.00019 0.00010 -0.00036 -0.00026 2.65058 R38 2.05075 -0.00002 -0.00002 -0.00011 -0.00013 2.05063 R39 2.64898 -0.00011 0.00009 -0.00018 -0.00008 2.64890 R40 2.62020 0.00013 0.00000 0.00034 0.00034 2.62054 R41 2.05091 -0.00004 -0.00001 -0.00015 -0.00016 2.05075 R42 2.04981 0.00000 -0.00002 -0.00003 -0.00005 2.04976 R43 2.63569 -0.00011 0.00005 -0.00032 -0.00027 2.63542 R44 2.63882 0.00009 0.00003 0.00016 0.00019 2.63901 R45 2.62257 -0.00009 -0.00004 -0.00032 -0.00036 2.62221 R46 2.04654 0.00001 0.00000 0.00005 0.00005 2.04659 R47 2.62345 -0.00013 -0.00004 -0.00036 -0.00039 2.62306 R48 2.62997 0.00006 0.00000 0.00019 0.00019 2.63017 R49 2.04980 -0.00003 0.00000 -0.00009 -0.00008 2.04972 R50 2.61993 -0.00004 0.00004 -0.00003 0.00001 2.61994 R51 2.05030 0.00000 -0.00001 -0.00001 -0.00002 2.05028 A1 1.56370 -0.00013 0.00009 -0.00010 -0.00001 1.56368 A2 1.85453 0.00014 -0.00066 0.00025 -0.00042 1.85411 A3 1.91464 0.00032 -0.00001 0.00163 0.00161 1.91625 A4 2.10522 -0.00001 0.00045 0.00050 0.00094 2.10616 A5 2.25795 -0.00032 -0.00037 -0.00172 -0.00209 2.25586 A6 1.78614 -0.00054 0.00022 -0.00269 -0.00247 1.78367 A7 1.78512 -0.00040 0.00007 -0.00216 -0.00209 1.78304 A8 1.96266 -0.00004 -0.00009 0.00025 0.00016 1.96283 A9 2.01109 0.00056 -0.00025 0.00293 0.00268 2.01376 A10 2.12169 -0.00030 0.00010 -0.00164 -0.00154 2.12016 A11 2.15038 -0.00026 0.00015 -0.00128 -0.00114 2.14924 A12 1.92770 0.00006 -0.00003 0.00030 0.00027 1.92797 A13 2.14318 0.00007 -0.00002 0.00067 0.00065 2.14383 A14 2.21228 -0.00013 0.00004 -0.00097 -0.00093 2.21135 A15 1.94128 0.00023 0.00009 0.00165 0.00174 1.94302 A16 1.90943 -0.00014 -0.00039 -0.00162 -0.00202 1.90742 A17 1.86149 -0.00003 0.00027 -0.00006 0.00022 1.86171 A18 1.93280 -0.00004 0.00022 0.00046 0.00068 1.93348 A19 1.91890 -0.00011 -0.00006 -0.00108 -0.00115 1.91776 A20 1.89814 0.00009 -0.00014 0.00061 0.00047 1.89862 A21 1.91965 0.00004 -0.00026 -0.00073 -0.00099 1.91867 A22 1.92937 -0.00012 0.00009 0.00145 0.00154 1.93092 A23 1.87104 -0.00000 0.00024 -0.00071 -0.00047 1.87057 A24 1.91261 -0.00005 -0.00010 -0.00047 -0.00057 1.91204 A25 1.90023 -0.00007 0.00009 0.00038 0.00047 1.90070 A26 1.93040 0.00020 -0.00006 0.00006 -0.00000 1.93039 A27 1.93754 0.00020 0.00012 0.00098 0.00110 1.93864 A28 1.91525 -0.00028 0.00011 0.00073 0.00084 1.91609 A29 1.89028 0.00004 -0.00003 -0.00042 -0.00044 1.88983 A30 1.91589 -0.00004 -0.00007 -0.00099 -0.00107 1.91482 A31 1.91004 -0.00004 -0.00022 -0.00003 -0.00025 1.90979 A32 1.89416 0.00013 0.00008 -0.00029 -0.00020 1.89395 A33 1.91899 0.00003 0.00030 0.00052 0.00082 1.91982 A34 1.93104 0.00002 -0.00025 -0.00008 -0.00033 1.93071 A35 1.92757 -0.00000 0.00002 -0.00002 0.00000 1.92758 A36 1.89907 -0.00003 -0.00010 -0.00036 -0.00047 1.89860 A37 1.89322 -0.00002 0.00013 0.00004 0.00017 1.89339 A38 1.89316 -0.00000 -0.00010 -0.00011 -0.00021 1.89295 A39 1.98098 0.00018 0.00001 0.00016 0.00017 1.98115 A40 2.14931 0.00034 0.00030 0.00118 0.00148 2.15079 A41 2.15290 -0.00052 -0.00031 -0.00135 -0.00166 2.15124 A42 1.92636 0.00012 -0.00003 0.00049 0.00046 1.92682 A43 2.11067 -0.00010 -0.00016 -0.00075 -0.00091 2.10976 A44 2.24578 -0.00001 0.00019 0.00032 0.00051 2.24629 A45 1.99098 -0.00013 0.00001 -0.00081 -0.00080 1.99018 A46 2.08319 0.00006 0.00004 0.00049 0.00052 2.08372 A47 2.20895 0.00007 -0.00005 0.00032 0.00027 2.20922 A48 2.11629 0.00003 -0.00012 -0.00010 -0.00022 2.11607 A49 2.08912 0.00004 0.00002 0.00031 0.00033 2.08945 A50 2.07778 -0.00007 0.00010 -0.00021 -0.00011 2.07767 A51 2.10713 0.00005 -0.00006 0.00015 0.00009 2.10723 A52 2.09688 -0.00004 0.00017 -0.00001 0.00016 2.09704 A53 2.07898 -0.00000 -0.00011 -0.00014 -0.00025 2.07873 A54 2.08946 0.00004 -0.00015 -0.00003 -0.00018 2.08928 A55 2.10309 0.00002 -0.00017 -0.00006 -0.00022 2.10287 A56 2.09059 -0.00006 0.00032 0.00008 0.00040 2.09099 A57 2.09251 0.00004 -0.00011 0.00004 -0.00007 2.09245 A58 2.09515 0.00006 -0.00020 -0.00003 -0.00023 2.09492 A59 2.09552 -0.00010 0.00031 -0.00002 0.00029 2.09581 A60 2.08971 0.00006 -0.00023 -0.00003 -0.00026 2.08945 A61 2.09092 -0.00006 0.00032 0.00009 0.00041 2.09132 A62 2.10256 -0.00000 -0.00008 -0.00006 -0.00014 2.10241 A63 2.10671 0.00002 0.00003 0.00013 0.00016 2.10688 A64 2.08122 -0.00003 0.00023 0.00023 0.00045 2.08167 A65 2.09523 0.00001 -0.00026 -0.00036 -0.00062 2.09461 A66 2.09950 -0.00025 0.00010 -0.00090 -0.00080 2.09870 A67 2.13665 0.00022 0.00000 0.00066 0.00066 2.13731 A68 2.04633 0.00002 -0.00010 0.00015 0.00005 2.04638 A69 2.09442 -0.00002 -0.00004 -0.00029 -0.00033 2.09409 A70 2.08613 0.00002 0.00018 0.00039 0.00057 2.08670 A71 2.10259 -0.00000 -0.00014 -0.00009 -0.00023 2.10236 A72 2.07266 -0.00006 -0.00018 -0.00051 -0.00069 2.07197 A73 2.07692 -0.00003 0.00001 -0.00011 -0.00010 2.07682 A74 2.13360 0.00009 0.00017 0.00062 0.00079 2.13439 A75 2.06496 -0.00005 -0.00013 -0.00042 -0.00056 2.06441 A76 2.09746 0.00005 0.00026 0.00065 0.00091 2.09837 A77 2.12076 0.00000 -0.00013 -0.00023 -0.00036 2.12041 A78 2.08182 0.00002 0.00001 0.00010 0.00012 2.08193 A79 2.12061 -0.00001 -0.00015 -0.00030 -0.00045 2.12016 A80 2.08076 -0.00000 0.00014 0.00020 0.00033 2.08110 A81 2.08404 0.00012 -0.00010 0.00019 0.00009 2.08412 A82 2.05385 -0.00006 0.00002 -0.00006 -0.00005 2.05381 A83 2.14525 -0.00006 0.00008 -0.00015 -0.00007 2.14518 A84 3.13965 0.00006 0.00010 0.00235 0.00245 3.14210 A85 3.14429 -0.00005 -0.00002 -0.00114 -0.00116 3.14314 D1 0.00159 -0.00008 0.00031 -0.00266 -0.00236 -0.00077 D2 -3.14132 -0.00004 -0.00040 -0.00416 -0.00456 3.13730 D3 0.00667 0.00007 -0.00019 0.00274 0.00254 0.00921 D4 -3.10801 0.00002 -0.00037 0.00057 0.00020 -3.10781 D5 1.22809 0.00009 0.00368 0.01290 0.01658 1.24467 D6 -0.88631 0.00020 0.00391 0.01302 0.01693 -0.86938 D7 -2.99164 0.00003 0.00379 0.01255 0.01633 -2.97530 D8 0.01064 0.00002 -0.00015 0.00017 0.00002 0.01066 D9 3.05104 0.00003 0.00044 0.00387 0.00431 3.05535 D10 -0.01304 -0.00002 0.00018 -0.00026 -0.00008 -0.01312 D11 3.13556 -0.00002 0.00062 0.00067 0.00129 3.13685 D12 -3.04195 -0.00006 -0.00054 -0.00456 -0.00510 -3.04705 D13 0.10666 -0.00006 -0.00009 -0.00364 -0.00373 0.10293 D14 -1.58094 0.00002 0.00072 0.00399 0.00471 -1.57623 D15 2.56148 0.00002 0.00065 0.00342 0.00408 2.56556 D16 0.51135 0.00000 0.00087 0.00358 0.00444 0.51580 D17 1.43732 0.00008 0.00148 0.00874 0.01022 1.44754 D18 -0.70345 0.00007 0.00141 0.00818 0.00958 -0.69386 D19 -2.75358 0.00006 0.00162 0.00833 0.00995 -2.74362 D20 -0.00521 -0.00002 0.00009 -0.00006 0.00003 -0.00518 D21 3.12834 0.00000 0.00007 0.00043 0.00050 3.12884 D22 -0.00224 0.00001 0.00001 -0.00007 -0.00006 -0.00230 D23 -3.13564 -0.00002 0.00004 -0.00057 -0.00054 -3.13618 D24 0.00903 0.00001 -0.00011 0.00018 0.00007 0.00910 D25 -3.13992 0.00000 -0.00058 -0.00078 -0.00136 -3.14128 D26 -0.00947 0.00007 -0.00033 0.00181 0.00148 -0.00799 D27 3.13345 0.00003 0.00038 0.00331 0.00368 3.13713 D28 0.01497 -0.00001 0.00018 0.00036 0.00054 0.01551 D29 -3.13821 -0.00002 0.00028 -0.00050 -0.00022 -3.13843 D30 0.91363 0.00007 0.00290 -0.00595 -0.00305 0.91058 D31 3.03805 -0.00008 0.00278 -0.00491 -0.00213 3.03592 D32 -1.13173 0.00008 0.00271 -0.00490 -0.00219 -1.13392 D33 3.04087 0.00002 0.00261 -0.00656 -0.00395 3.03692 D34 -1.11789 -0.00013 0.00250 -0.00553 -0.00303 -1.12093 D35 0.99551 0.00004 0.00242 -0.00551 -0.00309 0.99242 D36 -1.14425 0.00003 0.00254 -0.00621 -0.00367 -1.14792 D37 0.98017 -0.00012 0.00242 -0.00518 -0.00275 0.97742 D38 3.09357 0.00005 0.00235 -0.00516 -0.00281 3.09077 D39 -1.03032 0.00001 -0.00511 0.00307 -0.00205 -1.03237 D40 1.09060 -0.00010 -0.00504 0.00295 -0.00210 1.08851 D41 -3.12766 -0.00008 -0.00490 0.00278 -0.00212 -3.12979 D42 3.13429 0.00006 -0.00478 0.00334 -0.00144 3.13285 D43 -1.02797 -0.00005 -0.00472 0.00323 -0.00149 -1.02946 D44 1.03695 -0.00003 -0.00457 0.00305 -0.00152 1.03543 D45 1.03921 0.00005 -0.00480 0.00314 -0.00166 1.03755 D46 -3.12304 -0.00005 -0.00473 0.00302 -0.00171 -3.12476 D47 -1.05813 -0.00004 -0.00459 0.00285 -0.00174 -1.05986 D48 -0.04578 0.00006 0.00111 0.01283 0.01394 -0.03183 D49 3.13733 0.00014 0.00077 0.01579 0.01656 -3.12929 D50 2.03026 0.00007 0.00098 0.01178 0.01276 2.04302 D51 -1.06982 0.00015 0.00064 0.01473 0.01538 -1.05444 D52 -2.15045 0.00009 0.00088 0.01148 0.01236 -2.13809 D53 1.03266 0.00017 0.00054 0.01443 0.01498 1.04764 D54 1.00448 -0.00013 0.00079 -0.00084 -0.00005 1.00444 D55 3.10263 -0.00014 0.00069 -0.00100 -0.00031 3.10232 D56 -1.08420 -0.00013 0.00042 -0.00120 -0.00078 -1.08499 D57 -1.11607 0.00011 0.00062 -0.00173 -0.00112 -1.11719 D58 0.98208 0.00011 0.00052 -0.00190 -0.00137 0.98070 D59 3.07843 0.00012 0.00025 -0.00210 -0.00185 3.07658 D60 3.09005 0.00001 0.00069 -0.00076 -0.00007 3.08997 D61 -1.09499 0.00000 0.00060 -0.00093 -0.00033 -1.09532 D62 1.00136 0.00001 0.00032 -0.00113 -0.00081 1.00055 D63 2.35051 -0.00005 0.00072 -0.00193 -0.00121 2.34930 D64 -0.79253 -0.00001 -0.00006 -0.00357 -0.00363 -0.79616 D65 -1.79881 -0.00001 0.00090 -0.00088 0.00002 -1.79879 D66 1.34133 0.00003 0.00012 -0.00252 -0.00240 1.33893 D67 0.28800 -0.00001 0.00064 -0.00168 -0.00104 0.28696 D68 -2.85504 0.00003 -0.00014 -0.00331 -0.00346 -2.85850 D69 -0.01345 -0.00005 0.00005 -0.00236 -0.00230 -0.01575 D70 3.14071 -0.00004 -0.00005 -0.00142 -0.00147 3.13924 D71 3.09857 0.00000 0.00024 0.00000 0.00024 3.09882 D72 -0.03045 0.00001 0.00013 0.00094 0.00107 -0.02938 D73 2.84997 0.00002 0.00016 0.00152 0.00167 2.85164 D74 -0.29016 0.00002 0.00024 0.00150 0.00174 -0.28842 D75 -0.30479 0.00000 0.00027 0.00053 0.00080 -0.30399 D76 2.83826 0.00000 0.00035 0.00051 0.00087 2.83913 D77 3.13055 0.00000 0.00020 0.00047 0.00067 3.13121 D78 -0.03250 -0.00000 0.00044 0.00059 0.00102 -0.03147 D79 -0.01250 0.00000 0.00012 0.00048 0.00060 -0.01190 D80 3.10764 0.00000 0.00036 0.00060 0.00096 3.10860 D81 -3.13404 -0.00000 -0.00021 -0.00035 -0.00056 -3.13460 D82 0.00003 0.00000 -0.00032 -0.00047 -0.00078 -0.00075 D83 0.00899 -0.00000 -0.00013 -0.00037 -0.00049 0.00849 D84 -3.14013 0.00000 -0.00023 -0.00048 -0.00072 -3.14085 D85 0.00710 -0.00000 0.00000 -0.00021 -0.00020 0.00690 D86 3.13815 -0.00000 0.00007 -0.00020 -0.00013 3.13802 D87 -3.11326 -0.00000 -0.00024 -0.00033 -0.00056 -3.11382 D88 0.01779 -0.00000 -0.00017 -0.00032 -0.00049 0.01730 D89 3.14012 -0.00000 -0.00012 -0.00032 -0.00043 3.13968 D90 0.00193 0.00000 -0.00012 -0.00019 -0.00030 0.00162 D91 0.00899 -0.00000 -0.00018 -0.00032 -0.00050 0.00849 D92 -3.12920 0.00000 -0.00018 -0.00019 -0.00037 -3.12957 D93 3.13961 0.00000 0.00011 0.00043 0.00054 3.14015 D94 0.00112 -0.00000 0.00020 0.00033 0.00053 0.00165 D95 -0.00539 0.00000 0.00011 0.00030 0.00041 -0.00498 D96 3.13930 -0.00000 0.00020 0.00020 0.00040 3.13971 D97 -0.00014 -0.00000 0.00001 -0.00002 -0.00001 -0.00015 D98 -3.13415 -0.00000 0.00012 0.00009 0.00021 -3.13394 D99 3.13833 0.00000 -0.00008 0.00008 -0.00000 3.13833 D100 0.00432 0.00000 0.00003 0.00019 0.00022 0.00454 D101 -3.10061 0.00001 -0.00020 0.00087 0.00067 -3.09994 D102 0.03019 0.00003 0.00023 0.00192 0.00215 0.03235 D103 0.00156 -0.00006 0.00013 -0.00192 -0.00179 -0.00023 D104 3.13237 -0.00003 0.00056 -0.00087 -0.00031 3.13206 D105 -0.03256 0.00007 0.00037 0.00206 0.00244 -0.03012 D106 3.09821 -0.00002 0.00024 -0.00071 -0.00047 3.09774 D107 -3.13383 0.00015 0.00004 0.00496 0.00499 -3.12883 D108 -0.00306 0.00006 -0.00010 0.00219 0.00209 -0.00097 D109 3.13993 0.00002 -0.00011 0.00069 0.00058 3.14051 D110 0.00102 0.00002 -0.00009 0.00031 0.00022 0.00124 D111 0.00923 0.00000 -0.00054 -0.00038 -0.00092 0.00831 D112 -3.12968 -0.00001 -0.00053 -0.00075 -0.00128 -3.13096 D113 -3.14111 0.00002 0.00003 0.00078 0.00081 -3.14030 D114 -0.00028 -0.00001 0.00009 -0.00035 -0.00026 -0.00054 D115 -0.00220 0.00003 0.00002 0.00115 0.00117 -0.00104 D116 3.13862 -0.00001 0.00008 0.00002 0.00010 3.13873 D117 0.00075 -0.00003 0.00002 -0.00092 -0.00090 -0.00015 D118 -3.14100 -0.00005 -0.00004 -0.00185 -0.00189 3.14029 D119 -3.14007 0.00001 -0.00004 0.00022 0.00018 -3.13989 D120 0.00136 -0.00002 -0.00011 -0.00070 -0.00081 0.00055 D121 3.13286 -0.00010 -0.00011 -0.00349 -0.00360 3.12926 D122 0.00192 -0.00002 0.00002 -0.00077 -0.00075 0.00117 D123 -0.00858 -0.00008 -0.00005 -0.00258 -0.00264 -0.01121 D124 -3.13952 0.00001 0.00008 0.00014 0.00022 -3.13930 Item Value Threshold Converged? Maximum Force 0.000557 0.000002 NO RMS Force 0.000118 0.000001 NO Maximum Displacement 0.066752 0.000006 NO RMS Displacement 0.010774 0.000004 NO Predicted change in Energy=-1.625458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000206 7.956693 6.687966 2 9 0 -2.027905 10.809095 2.834054 3 9 0 2.428103 9.498031 0.024356 4 8 0 1.048939 8.395932 4.476022 5 7 0 1.091966 11.135457 5.110088 6 7 0 2.084295 10.841708 5.975319 7 7 0 2.757204 12.418986 4.496024 8 7 0 -0.525035 7.364345 6.473117 9 7 0 3.821775 4.307477 11.932582 10 6 0 3.055681 11.638869 5.567068 11 6 0 1.512287 12.066404 4.233460 12 6 0 -0.146346 10.398897 5.134130 13 6 0 -0.089029 9.165575 4.189452 14 6 0 -1.388434 8.313291 4.362218 15 6 0 -1.374004 7.092134 3.435606 16 6 0 -1.515931 7.864421 5.789883 17 6 0 -2.205343 7.276596 8.047918 18 6 0 -0.887036 7.033336 7.758792 19 6 0 3.023127 4.773604 11.227295 20 6 0 0.115204 6.460290 8.663986 21 6 0 -0.091740 6.426721 10.051024 22 6 0 0.856795 5.871774 10.895460 23 6 0 2.041101 5.344806 10.359653 24 6 0 2.263755 5.381779 8.976207 25 6 0 1.305955 5.935858 8.140365 26 6 0 0.046206 9.649869 2.755072 27 6 0 1.181977 9.332520 2.010601 28 6 0 1.322420 9.818771 0.718586 29 6 0 0.363417 10.625293 0.121465 30 6 0 -0.774697 10.949416 0.854144 31 6 0 -0.912664 10.460865 2.144271 32 1 0 4.014445 11.662226 6.066619 33 1 0 0.884660 12.452665 3.443065 34 1 0 0.878796 7.966997 5.337525 35 1 0 -2.247337 8.944335 4.118665 36 1 0 -2.745174 7.074592 8.962356 37 1 0 -0.993006 6.855185 10.478400 38 1 0 0.694016 5.850925 11.968123 39 1 0 3.182309 4.974445 8.566305 40 1 0 1.470133 5.960533 7.068458 41 1 0 1.953667 8.713303 2.451019 42 1 0 0.508788 10.989119 -0.889965 43 1 0 -1.556233 11.576907 0.438700 44 1 0 -0.965804 11.062558 4.854864 45 1 0 -0.295387 10.070784 6.164044 46 1 0 -0.490461 6.481932 3.635583 47 1 0 -2.266619 6.480516 3.590815 48 1 0 -1.347986 7.407184 2.389198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892259 0.000000 3 F 8.731893 5.428563 0.000000 4 O 4.634782 4.241035 4.788951 0.000000 5 N 5.416650 3.875620 5.507367 2.812274 0.000000 6 N 5.889255 5.174823 6.110453 3.049864 1.348937 7 N 7.606867 5.315182 5.351271 4.370758 2.190329 8 N 2.554115 5.231414 7.406764 2.744076 4.323636 9 N 9.346775 12.620341 13.064839 8.944516 10.030932 10 C 7.175555 5.831015 5.974839 3.966614 2.078084 11 C 6.578519 4.009005 5.015158 3.707545 1.346035 12 C 4.064884 2.999812 5.792161 2.423568 1.441011 13 C 4.022303 2.880538 4.877961 1.403369 2.474420 14 C 2.852030 2.995537 5.898017 2.441428 3.830968 15 C 3.737625 3.821681 5.646325 2.941600 5.023281 16 C 1.737279 4.203587 7.173938 2.930408 4.238268 17 C 1.715753 6.300350 9.527914 4.960011 5.864631 18 C 2.542585 6.309594 8.768487 4.047375 5.268726 19 C 8.186459 11.505936 12.172926 7.911913 9.034533 20 C 3.981163 7.582422 9.445665 4.707188 5.953272 21 C 4.702142 8.662481 10.785019 6.021593 6.927207 22 C 6.076705 9.883567 11.567180 6.900542 7.825100 23 C 6.761509 10.151349 11.145287 6.701557 7.873400 24 C 6.290907 9.252035 9.854247 5.550907 7.030276 25 C 4.973556 7.938513 8.934086 4.421021 6.021976 26 C 5.255010 2.377388 3.626747 2.353615 2.974337 27 C 6.423496 3.627904 2.350616 2.640681 3.586851 28 C 7.601706 4.084192 1.344382 4.027107 4.590431 29 C 7.845656 3.620821 2.354374 4.939854 5.067288 30 C 6.924071 2.347395 3.612892 4.792069 4.651031 31 C 5.592305 1.356771 4.072077 3.680883 3.642757 32 H 7.957536 6.905599 6.611291 4.689659 3.119828 33 H 6.770179 3.399301 4.774898 4.189399 2.134707 34 H 4.107366 4.774284 5.742315 0.977303 3.183756 35 H 2.853692 2.275017 6.239365 3.360638 4.115200 36 H 2.452752 7.212286 10.607718 6.022327 6.786327 37 H 4.428267 8.668358 11.312632 6.524720 7.175417 38 H 6.779497 10.743533 12.608014 7.920518 8.667023 39 H 7.116561 9.697843 9.695182 5.743540 7.367024 40 H 4.910535 7.326322 7.940464 3.581801 5.545995 41 H 6.562396 4.515747 2.594143 2.240513 3.698649 42 H 8.884463 4.509494 2.596747 5.984163 6.030103 43 H 7.365075 2.559245 4.513129 5.762421 5.387921 44 H 4.140707 2.296948 6.107385 3.363570 2.074818 45 H 3.472739 3.825644 6.741010 2.731622 2.041837 46 H 4.217912 4.661601 5.536771 2.596052 5.131620 47 H 3.508503 4.400712 6.623099 3.930056 5.937739 48 H 4.638016 3.497596 4.921684 3.328319 5.220787 6 7 8 9 10 6 N 0.000000 7 N 2.264713 0.000000 8 N 4.375896 6.342821 0.000000 9 N 9.011326 11.055871 7.618725 0.000000 10 C 1.321259 1.358236 5.649249 9.739403 0.000000 11 C 2.204801 1.320254 5.592505 11.171892 2.084074 12 C 2.424756 3.594237 3.338383 9.953409 3.460917 13 C 3.274459 4.333556 2.941030 9.942413 4.231337 14 C 4.588555 5.836176 2.470192 10.025131 5.679903 15 C 5.698182 6.823981 3.165646 10.341617 6.696121 16 C 4.675495 6.377916 1.303364 8.881200 5.932600 17 C 5.950352 7.980413 2.304589 7.760956 7.270655 18 C 5.149105 7.275394 1.376071 6.857386 6.446674 19 C 8.080010 10.189828 6.473300 1.162988 8.897815 20 C 5.504823 7.736803 2.455022 5.390453 6.712301 21 C 6.390509 8.653424 3.724017 4.831879 7.561654 22 C 7.100337 9.350418 4.867683 3.509096 8.153910 23 C 7.031371 9.216234 5.076294 2.592481 7.975805 24 C 6.232846 8.356902 4.239503 3.510228 7.169418 25 C 5.418542 7.577485 2.858814 4.833414 6.496748 26 C 3.993029 4.248345 4.401568 11.270438 4.573881 27 C 4.337144 4.264380 5.167364 11.430892 4.634487 28 C 5.409261 4.805077 6.523184 12.742639 5.461203 29 C 6.105396 5.299464 7.194902 13.833927 6.158751 30 C 5.866163 5.281784 6.669926 13.710386 6.112184 31 C 4.878907 4.778379 5.336441 12.493604 5.371312 32 H 2.099301 2.149444 6.264496 9.409515 1.081354 33 H 3.232122 2.148552 6.087647 12.126113 3.144357 34 H 3.181819 4.904767 1.903550 8.096172 4.274829 35 H 5.080376 6.104181 3.317550 10.926659 6.122122 36 H 6.814494 8.876194 3.348027 7.720362 8.124686 37 H 6.755730 8.989370 4.064546 5.638048 7.962203 38 H 7.921773 10.160139 5.828518 3.488033 8.947137 39 H 6.507197 8.495239 4.882362 3.490786 7.309309 40 H 5.039645 7.070048 2.511138 5.650002 6.083719 41 H 4.119207 4.308109 4.913342 10.620790 4.413971 42 H 7.045288 6.009058 8.271805 14.833676 6.971522 43 H 6.666942 5.981364 7.431234 14.624531 6.897373 44 H 3.256885 3.978624 4.060763 10.892480 4.124525 45 H 2.508551 4.196982 2.733693 9.134701 3.747657 46 H 5.577757 6.821751 2.971774 9.600199 6.549790 47 H 6.605778 7.830940 3.481656 10.553470 7.670793 48 H 6.036288 6.812449 4.166230 11.287639 6.884642 11 12 13 14 15 11 C 0.000000 12 C 2.518501 0.000000 13 C 3.313753 1.554602 0.000000 14 C 4.745168 2.547231 1.563550 0.000000 15 C 5.806084 3.914947 2.553155 1.532984 0.000000 16 C 5.408255 2.954546 2.508073 1.501988 2.481772 17 C 7.163318 4.741139 4.789028 3.914903 4.690264 18 C 6.596703 4.331798 4.233609 3.664205 4.350922 19 C 10.216717 8.877847 8.860371 8.894973 9.242336 20 C 7.280792 5.295368 5.232757 4.919325 5.472927 21 C 8.259721 6.321156 6.469881 6.132135 6.771317 22 C 9.120601 7.395543 7.530887 7.327026 7.881317 23 C 9.109872 7.591762 7.563538 7.519498 7.915714 24 C 8.230588 6.763256 6.539552 6.574279 6.845207 25 C 7.272556 5.573630 5.290252 5.214050 5.536597 26 C 3.189775 2.501607 1.519959 2.535262 3.003686 27 C 3.538973 3.557813 2.527986 3.629868 3.685513 28 C 4.176391 4.689440 3.803388 4.784480 4.699728 29 C 4.506130 5.043602 4.345572 5.137929 5.146394 30 C 4.230571 4.360753 3.844022 4.430847 4.679930 31 C 3.580901 3.087124 2.557130 3.123735 3.637132 32 H 3.128039 4.447215 5.157085 6.581144 7.539453 33 H 1.080665 2.853179 3.508579 4.811051 5.816950 34 H 4.292482 2.646965 1.921287 2.492283 3.075352 35 H 4.888278 2.749742 2.170772 1.093275 2.158687 36 H 8.087436 5.697388 5.848755 4.953422 5.694329 37 H 8.510733 6.468072 6.760617 6.300009 7.057070 38 H 9.956242 8.251892 8.491630 8.261334 8.866857 39 H 8.476934 7.230799 6.886513 7.050811 7.181132 40 H 6.732062 5.104283 4.581698 4.585914 4.750499 41 H 3.822983 3.801364 2.720167 3.870702 3.830273 42 H 5.330763 6.088291 5.429841 6.192328 6.118984 43 H 4.904653 5.042078 4.694182 5.106206 5.397021 44 H 2.744956 1.090846 2.193183 2.824852 4.236176 45 H 3.313207 1.091144 2.181972 2.744105 4.180926 46 H 5.962783 4.207930 2.769450 2.165231 1.092238 47 H 6.774605 4.714985 3.508533 2.173783 1.093128 48 H 5.769818 4.234257 2.813862 2.171513 1.093116 16 17 18 19 20 16 C 0.000000 17 C 2.433012 0.000000 18 C 2.227737 1.371387 0.000000 19 C 7.727979 6.611378 5.694409 0.000000 20 C 3.590635 2.535909 1.467054 4.227467 0.000000 21 C 4.717269 3.033486 2.500961 3.717366 1.402792 22 C 5.972218 4.411203 3.772116 2.451344 2.424001 23 C 6.315357 5.206555 4.264927 1.429493 2.797975 24 C 5.531925 4.942154 3.759951 2.452330 2.424239 25 C 4.148151 3.759699 2.481787 3.718690 1.402532 26 C 3.852035 6.222228 5.723146 10.218542 6.715166 27 C 4.870009 7.221492 6.527538 10.446100 7.324974 28 C 6.131376 8.522140 7.887005 11.780454 8.710118 29 C 6.579158 8.980031 8.531972 12.831828 9.507025 30 C 5.867550 8.202849 7.938669 12.655686 9.051951 31 C 4.516186 6.831079 6.578104 11.416511 7.718018 32 H 6.714534 7.864163 6.950870 8.664203 7.000753 33 H 5.685277 7.585807 7.150771 11.141600 7.984901 34 H 2.439235 4.163508 3.138857 7.034580 3.730762 35 H 2.119939 4.268741 4.330457 9.782915 5.693156 36 H 3.492771 1.080935 2.214259 6.610431 2.940775 37 H 4.824334 2.748561 2.727496 4.585102 2.162445 38 H 6.863576 5.080042 4.649332 2.670994 3.409350 39 H 6.175268 5.881787 4.631488 2.673303 3.409458 40 H 3.765119 4.024983 2.680245 4.595272 2.152045 41 H 4.889451 7.119465 6.250147 9.679257 6.859809 42 H 7.647457 10.051621 9.612364 13.848557 10.580321 43 H 6.513013 8.764372 8.641505 13.551726 9.829995 44 H 3.377126 5.105444 4.967256 9.801551 6.071150 45 H 2.549070 3.873551 3.481287 8.044201 4.410665 46 H 2.757512 4.800105 4.178775 8.538020 5.064794 47 H 2.704557 4.528053 4.425030 9.445147 5.604513 48 H 3.435393 5.724790 5.402293 10.205603 6.512335 21 22 23 24 25 21 C 0.000000 22 C 1.385914 0.000000 23 C 2.411390 1.402627 0.000000 24 C 2.792041 2.429642 1.401736 0.000000 25 C 2.417668 2.792204 2.411436 1.386729 0.000000 26 C 7.977383 9.010936 8.963416 7.863628 6.661999 27 C 8.643750 9.540609 9.292288 8.080734 7.009043 28 C 10.029968 10.925400 10.652842 9.421323 8.376162 29 C 10.790334 11.786362 11.641248 10.464807 9.337126 30 C 10.271504 11.369795 11.388374 10.305274 9.085917 31 C 8.914313 10.038628 10.118858 9.086369 7.832694 32 H 7.755434 8.174215 7.888854 7.139652 6.665405 33 H 8.996137 9.942187 9.984898 9.083776 8.044307 34 H 5.052867 5.939789 5.783478 4.673487 3.487679 35 H 6.795430 8.062333 8.384345 7.525787 6.152307 36 H 2.940348 4.261202 5.277597 5.287266 4.287661 37 H 1.085593 2.136072 3.391335 3.877370 3.405406 38 H 2.150400 1.085144 2.158233 3.411120 3.877295 39 H 3.877227 3.411477 2.157689 1.085211 2.150917 40 H 3.398894 3.876855 3.396629 2.145763 1.084688 41 H 8.195867 8.976971 8.596564 7.333028 6.364149 42 H 11.869345 12.853193 12.679123 11.483185 10.378718 43 H 11.002996 12.153809 12.255823 11.218777 9.966403 44 H 7.018195 8.170368 8.487453 7.725722 6.499112 45 H 5.331911 6.430047 6.737743 6.036906 4.854663 46 H 6.428056 7.408994 7.274268 6.108871 4.880406 47 H 6.816693 7.967692 8.103299 7.122778 5.810193 48 H 7.825793 8.920484 8.903228 7.780465 6.502624 26 27 28 29 30 26 C 0.000000 27 C 1.394605 0.000000 28 C 2.409258 1.387612 0.000000 29 C 2.826298 2.431078 1.388062 0.000000 30 C 2.444633 2.789322 2.386343 1.391825 0.000000 31 C 1.396504 2.382971 2.727721 2.397324 1.386414 32 H 5.546427 5.468243 6.264726 7.053375 7.114343 33 H 3.005329 3.446107 3.814685 3.826749 3.422825 34 H 3.192856 3.609015 4.996045 5.877026 5.632900 35 H 2.759982 4.044109 5.006829 5.061547 4.104402 36 H 7.276966 8.297448 9.593518 10.021585 9.200007 37 H 8.278890 9.086878 10.459350 11.104940 10.461199 38 H 9.986588 10.559917 11.945325 12.776822 12.315529 39 H 8.091055 8.122278 9.408155 10.544835 10.527848 40 H 5.851843 6.085659 7.431601 8.440706 8.279246 41 H 2.146628 1.083006 2.149850 3.407554 3.872232 42 H 3.910737 3.407461 2.149220 1.084663 2.165832 43 H 3.412750 3.873750 3.384674 2.165932 1.084960 44 H 2.725615 3.961795 4.887921 4.935898 4.006879 45 H 3.451803 4.469757 5.686284 6.103627 5.403403 46 H 3.331537 3.682861 4.788518 5.499598 5.270257 47 H 4.011536 4.745926 5.681095 6.011044 5.448510 48 H 2.665947 3.201713 3.967085 4.292754 3.902878 31 32 33 34 35 31 C 0.000000 32 H 6.411278 0.000000 33 H 2.980688 4.159734 0.000000 34 H 4.430076 4.900876 4.869314 0.000000 35 H 2.824791 7.098688 4.751233 3.494784 0.000000 36 H 7.830148 8.667418 8.518329 5.202783 5.215853 37 H 9.081028 8.224720 9.184407 5.582863 6.810589 38 H 10.970006 8.923240 10.784058 6.962524 8.935028 39 H 9.386806 7.187996 9.351499 4.968557 8.063658 40 H 7.083666 6.323489 7.458822 2.715089 5.605705 41 H 3.371042 5.100541 4.013696 3.169265 4.525799 42 H 3.392074 7.819001 4.588943 6.931937 6.071552 43 H 2.137453 7.919167 3.968768 6.554334 4.577139 44 H 2.777079 5.160507 2.711049 3.635657 2.582863 45 H 4.085556 4.595306 3.803892 2.547108 3.043447 46 H 4.270150 7.282826 6.130063 2.641380 3.063235 47 H 4.446219 8.510669 6.754180 3.892847 2.519802 48 H 3.094263 7.770745 5.617136 3.736921 2.482483 36 37 38 39 40 36 H 0.000000 37 H 2.327363 0.000000 38 H 4.728639 2.464519 0.000000 39 H 6.300994 4.962514 4.304903 0.000000 40 H 4.753608 4.300600 4.961964 2.479408 0.000000 41 H 8.195242 8.750676 10.017744 7.272231 5.397434 42 H 11.089635 12.189525 13.847952 11.521504 9.462947 43 H 9.712730 11.108890 13.068209 11.493661 9.200882 44 H 5.995125 7.023310 8.972991 8.249046 6.071610 45 H 4.775894 5.425902 7.243856 6.621019 4.563900 46 H 5.814592 6.871390 8.439927 6.330384 3.987532 47 H 5.425439 7.014363 8.907358 7.530908 5.131052 48 H 6.728235 8.115780 9.917031 8.037315 5.650669 41 42 43 44 45 41 H 0.000000 42 H 4.292923 0.000000 43 H 4.956718 2.524907 0.000000 44 H 4.452054 5.931515 4.485049 0.000000 45 H 4.548358 7.158847 6.052909 1.773986 0.000000 46 H 3.515106 6.464814 6.108576 4.763898 4.394431 47 H 4.908695 6.935976 6.034374 4.927986 4.837074 48 H 3.551152 5.199113 4.608079 4.425757 4.738374 46 47 48 46 H 0.000000 47 H 1.776723 0.000000 48 H 1.773391 1.773832 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333198 0.0738834 0.0661014 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8560738322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8017331885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.014992 -0.000056 0.002757 Rot= 1.000000 0.000068 -0.000216 0.000349 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2936 897. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1277 219. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25412088 A.U. after 9 cycles NFock= 9 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 -0.000061203 -0.000037123 -0.000054701 2 9 -0.000330749 -0.000222857 0.000015003 3 9 -0.000278561 0.000096598 0.000138045 4 8 -0.000642577 -0.000277980 0.000569618 5 7 -0.000623334 -0.000594715 -0.000085332 6 7 0.000025624 0.000303308 -0.000346297 7 7 -0.000246524 -0.000356413 0.000220589 8 7 0.000078162 0.000040847 -0.000241046 9 7 -0.000179641 0.000081339 -0.000067083 10 6 0.000559249 0.000112629 0.000171512 11 6 0.000013115 0.000244293 0.000053027 12 6 0.000194879 0.000154936 0.000158039 13 6 0.000164646 0.000094723 0.000122085 14 6 0.000331046 0.000063933 0.000044201 15 6 -0.000010927 0.000004087 0.000029778 16 6 0.000070654 -0.000077251 0.000051332 17 6 -0.000007515 0.000107296 0.000107707 18 6 0.000047789 -0.000065830 -0.000152008 19 6 0.000300119 -0.000136733 0.000090275 20 6 0.000030961 -0.000009236 0.000004812 21 6 0.000108190 -0.000077640 -0.000092767 22 6 -0.000030840 0.000031325 -0.000235143 23 6 0.000003606 -0.000013569 0.000088953 24 6 -0.000227351 0.000094288 0.000076581 25 6 -0.000051156 0.000009427 0.000059117 26 6 0.000094025 0.000106063 -0.000081341 27 6 -0.000044777 -0.000096297 -0.000085193 28 6 0.000282871 -0.000081654 -0.000245291 29 6 0.000006829 -0.000001329 0.000010040 30 6 0.000013728 -0.000039134 0.000035266 31 6 0.000193854 0.000075998 -0.000108770 32 1 0.000044854 0.000021528 0.000017788 33 1 -0.000028221 -0.000055275 -0.000093391 34 1 0.000168074 0.000200248 -0.000272287 35 1 -0.000096627 0.000244695 -0.000162333 36 1 0.000012719 0.000007364 0.000004775 37 1 -0.000038030 0.000048347 -0.000018459 38 1 0.000055364 -0.000027585 0.000026744 39 1 0.000031111 -0.000008380 0.000049218 40 1 -0.000044733 0.000051462 -0.000024718 41 1 -0.000025451 0.000067070 0.000024472 42 1 0.000038401 -0.000021870 0.000010689 43 1 -0.000034245 -0.000001561 0.000026057 44 1 0.000061101 -0.000040264 0.000023264 45 1 0.000014248 -0.000017093 0.000124610 46 1 0.000015600 0.000041576 0.000008020 47 1 -0.000001381 -0.000044245 0.000007313 48 1 0.000043028 0.000000652 -0.000002769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642577 RMS 0.000166159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540300 RMS 0.000123089 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= -5.42D-07 DEPred=-1.63D-05 R= 3.33D-02 Trust test= 3.33D-02 RLast= 5.36D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00330 0.00688 0.00772 0.00925 Eigenvalues --- 0.01152 0.01204 0.01313 0.01550 0.01681 Eigenvalues --- 0.01695 0.01708 0.01782 0.01802 0.02006 Eigenvalues --- 0.02059 0.02066 0.02127 0.02135 0.02149 Eigenvalues --- 0.02169 0.02170 0.02178 0.02186 0.02200 Eigenvalues --- 0.02204 0.02209 0.02217 0.02229 0.02231 Eigenvalues --- 0.02244 0.02245 0.02280 0.02361 0.02464 Eigenvalues --- 0.02517 0.02550 0.02938 0.04350 0.04576 Eigenvalues --- 0.05035 0.05402 0.05539 0.05602 0.05645 Eigenvalues --- 0.05917 0.06662 0.07561 0.09431 0.12500 Eigenvalues --- 0.15579 0.15971 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16296 0.16500 Eigenvalues --- 0.17081 0.19141 0.20845 0.21998 0.22054 Eigenvalues --- 0.22406 0.22950 0.23165 0.23492 0.23706 Eigenvalues --- 0.23950 0.23992 0.24596 0.24827 0.24976 Eigenvalues --- 0.24995 0.24997 0.25000 0.25000 0.25171 Eigenvalues --- 0.26332 0.27260 0.28069 0.29163 0.29879 Eigenvalues --- 0.30647 0.31492 0.33223 0.34420 0.34450 Eigenvalues --- 0.34495 0.34581 0.34690 0.34962 0.35287 Eigenvalues --- 0.35355 0.35360 0.35391 0.35424 0.35435 Eigenvalues --- 0.35639 0.35862 0.35875 0.35896 0.36101 Eigenvalues --- 0.38685 0.40519 0.40965 0.41610 0.42316 Eigenvalues --- 0.42968 0.43172 0.45097 0.45238 0.45352 Eigenvalues --- 0.46555 0.46677 0.46862 0.46916 0.47473 Eigenvalues --- 0.47749 0.47837 0.47976 0.49346 0.52104 Eigenvalues --- 0.52922 0.53352 0.54237 0.56248 0.59130 Eigenvalues --- 0.62622 0.64299 1.26102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.72784314D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.31814 -2.00000 0.82537 0.62627 0.37109 RFO-DIIS coefs: 0.85912 Iteration 1 RMS(Cart)= 0.00858087 RMS(Int)= 0.00002753 Iteration 2 RMS(Cart)= 0.00004538 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28298 -0.00000 0.00098 -0.00091 0.00006 3.28304 R2 3.24230 0.00005 0.00013 0.00001 0.00014 3.24244 R3 2.56392 0.00022 0.00032 0.00002 0.00034 2.56426 R4 2.54051 -0.00032 -0.00101 0.00054 -0.00046 2.54005 R5 2.65198 -0.00028 -0.00087 0.00056 -0.00031 2.65168 R6 1.84683 -0.00036 -0.00101 0.00036 -0.00065 1.84619 R7 2.54912 0.00015 0.00036 -0.00037 -0.00001 2.54912 R8 2.54364 0.00001 0.00046 -0.00018 0.00027 2.54391 R9 2.72312 -0.00037 -0.00070 -0.00001 -0.00071 2.72241 R10 2.49682 0.00007 -0.00007 0.00012 0.00005 2.49687 R11 2.56669 -0.00014 -0.00008 -0.00013 -0.00021 2.56649 R12 2.49492 0.00006 -0.00033 0.00005 -0.00028 2.49463 R13 2.46300 -0.00020 -0.00034 0.00007 -0.00027 2.46273 R14 2.60040 -0.00012 -0.00001 -0.00024 -0.00026 2.60014 R15 2.19773 -0.00020 -0.00008 -0.00006 -0.00013 2.19760 R16 2.04346 0.00005 0.00006 -0.00006 0.00000 2.04346 R17 2.04216 0.00006 0.00006 0.00006 0.00012 2.04228 R18 2.93777 -0.00005 0.00062 -0.00092 -0.00030 2.93747 R19 2.06140 -0.00008 -0.00004 0.00016 0.00011 2.06152 R20 2.06196 0.00012 0.00003 0.00025 0.00027 2.06224 R21 2.95468 -0.00054 0.00040 -0.00109 -0.00068 2.95400 R22 2.87231 0.00020 0.00034 0.00011 0.00045 2.87275 R23 2.89692 -0.00003 -0.00010 0.00014 0.00004 2.89696 R24 2.83835 -0.00032 0.00027 -0.00099 -0.00072 2.83762 R25 2.06599 0.00025 0.00022 0.00012 0.00034 2.06633 R26 2.06403 -0.00001 -0.00007 0.00004 -0.00003 2.06400 R27 2.06571 0.00003 -0.00004 0.00015 0.00011 2.06583 R28 2.06569 0.00000 0.00009 -0.00015 -0.00006 2.06563 R29 2.59155 0.00008 -0.00005 0.00019 0.00014 2.59169 R30 2.04267 -0.00000 0.00002 -0.00005 -0.00003 2.04264 R31 2.77233 -0.00007 -0.00007 -0.00006 -0.00013 2.77220 R32 2.70135 0.00012 -0.00001 0.00031 0.00030 2.70165 R33 2.65089 -0.00014 -0.00004 -0.00028 -0.00033 2.65057 R34 2.65040 -0.00018 0.00006 -0.00049 -0.00043 2.64997 R35 2.61900 -0.00002 -0.00018 0.00021 0.00003 2.61902 R36 2.05147 0.00004 0.00008 0.00002 0.00010 2.05158 R37 2.65058 -0.00009 0.00011 -0.00038 -0.00027 2.65031 R38 2.05063 0.00002 0.00008 -0.00005 0.00003 2.05066 R39 2.64890 -0.00009 0.00001 -0.00022 -0.00021 2.64869 R40 2.62054 -0.00000 -0.00020 0.00027 0.00007 2.62061 R41 2.05075 0.00001 0.00010 -0.00010 0.00000 2.05075 R42 2.04976 0.00002 0.00002 0.00002 0.00005 2.04981 R43 2.63542 0.00004 0.00012 -0.00013 -0.00002 2.63541 R44 2.63901 0.00000 -0.00014 0.00023 0.00008 2.63909 R45 2.62221 0.00007 0.00022 -0.00016 0.00007 2.62227 R46 2.04659 -0.00005 -0.00002 -0.00005 -0.00007 2.04652 R47 2.62306 -0.00004 0.00026 -0.00036 -0.00011 2.62295 R48 2.63017 0.00003 -0.00011 0.00017 0.00006 2.63023 R49 2.04972 -0.00001 0.00005 -0.00009 -0.00004 2.04967 R50 2.61994 -0.00006 -0.00002 -0.00011 -0.00012 2.61982 R51 2.05028 0.00001 0.00002 0.00001 0.00003 2.05031 A1 1.56368 -0.00013 0.00007 -0.00045 -0.00038 1.56331 A2 1.85411 0.00014 0.00030 0.00196 0.00226 1.85637 A3 1.91625 -0.00026 -0.00090 0.00059 -0.00030 1.91596 A4 2.10616 0.00026 -0.00079 0.00098 0.00019 2.10635 A5 2.25586 0.00001 0.00138 -0.00128 0.00011 2.25597 A6 1.78367 0.00038 0.00126 -0.00094 0.00031 1.78398 A7 1.78304 0.00035 0.00109 -0.00075 0.00033 1.78337 A8 1.96283 -0.00010 0.00007 -0.00037 -0.00029 1.96253 A9 2.01376 -0.00043 -0.00133 0.00101 -0.00033 2.01343 A10 2.12016 0.00023 0.00078 -0.00056 0.00022 2.12038 A11 2.14924 0.00019 0.00055 -0.00044 0.00011 2.14935 A12 1.92797 -0.00004 -0.00012 0.00010 -0.00002 1.92795 A13 2.14383 -0.00000 -0.00036 0.00053 0.00017 2.14400 A14 2.21135 0.00005 0.00047 -0.00062 -0.00014 2.21121 A15 1.94302 -0.00031 -0.00092 0.00016 -0.00076 1.94225 A16 1.90742 0.00008 0.00133 -0.00127 0.00006 1.90747 A17 1.86171 0.00009 -0.00042 0.00036 -0.00005 1.86166 A18 1.93348 0.00009 -0.00037 0.00038 0.00001 1.93349 A19 1.91776 0.00010 0.00063 -0.00036 0.00028 1.91803 A20 1.89862 -0.00004 -0.00023 0.00073 0.00050 1.89912 A21 1.91867 -0.00020 0.00063 -0.00131 -0.00067 1.91799 A22 1.93092 -0.00005 -0.00023 -0.00023 -0.00045 1.93046 A23 1.87057 0.00022 -0.00006 0.00077 0.00070 1.87127 A24 1.91204 0.00013 0.00061 -0.00028 0.00033 1.91237 A25 1.90070 0.00022 -0.00032 0.00091 0.00058 1.90129 A26 1.93039 -0.00032 -0.00064 0.00016 -0.00048 1.92991 A27 1.93864 0.00012 -0.00070 0.00081 0.00012 1.93876 A28 1.91609 -0.00025 0.00053 -0.00121 -0.00068 1.91541 A29 1.88983 -0.00003 -0.00022 -0.00002 -0.00024 1.88959 A30 1.91482 -0.00000 0.00064 -0.00144 -0.00078 1.91404 A31 1.90979 -0.00002 -0.00011 0.00074 0.00063 1.91042 A32 1.89395 0.00018 -0.00016 0.00115 0.00099 1.89494 A33 1.91982 -0.00007 -0.00055 0.00021 -0.00034 1.91947 A34 1.93071 0.00005 0.00029 0.00005 0.00034 1.93105 A35 1.92758 0.00000 -0.00006 0.00018 0.00012 1.92770 A36 1.89860 0.00001 0.00032 -0.00040 -0.00008 1.89852 A37 1.89339 0.00000 -0.00016 -0.00011 -0.00026 1.89313 A38 1.89295 0.00001 0.00015 0.00006 0.00022 1.89317 A39 1.98115 0.00020 -0.00027 0.00075 0.00050 1.98165 A40 2.15079 0.00029 -0.00114 0.00147 0.00035 2.15114 A41 2.15124 -0.00049 0.00136 -0.00222 -0.00084 2.15040 A42 1.92682 -0.00002 -0.00027 0.00034 0.00008 1.92689 A43 2.10976 0.00002 0.00060 -0.00058 0.00002 2.10978 A44 2.24629 0.00000 -0.00037 0.00027 -0.00010 2.24619 A45 1.99018 0.00006 0.00039 -0.00029 0.00011 1.99028 A46 2.08372 -0.00006 -0.00024 0.00004 -0.00020 2.08351 A47 2.20922 0.00000 -0.00015 0.00025 0.00010 2.20932 A48 2.11607 0.00005 0.00014 0.00011 0.00024 2.11631 A49 2.08945 -0.00002 -0.00015 0.00009 -0.00006 2.08939 A50 2.07767 -0.00003 0.00001 -0.00020 -0.00018 2.07749 A51 2.10723 0.00002 -0.00003 0.00014 0.00012 2.10734 A52 2.09704 -0.00005 -0.00015 -0.00017 -0.00032 2.09672 A53 2.07873 0.00003 0.00018 0.00002 0.00020 2.07893 A54 2.08928 0.00007 0.00015 0.00014 0.00029 2.08957 A55 2.10287 0.00003 0.00018 0.00010 0.00028 2.10315 A56 2.09099 -0.00010 -0.00034 -0.00024 -0.00057 2.09042 A57 2.09245 0.00009 0.00008 0.00020 0.00028 2.09273 A58 2.09492 0.00006 0.00019 0.00014 0.00033 2.09526 A59 2.09581 -0.00015 -0.00027 -0.00035 -0.00062 2.09519 A60 2.08945 0.00010 0.00022 0.00023 0.00046 2.08990 A61 2.09132 -0.00011 -0.00034 -0.00025 -0.00059 2.09074 A62 2.10241 0.00001 0.00011 0.00002 0.00013 2.10254 A63 2.10688 -0.00001 -0.00010 0.00003 -0.00006 2.10681 A64 2.08167 -0.00006 -0.00031 -0.00012 -0.00044 2.08123 A65 2.09461 0.00007 0.00041 0.00009 0.00050 2.09511 A66 2.09870 0.00019 0.00045 -0.00034 0.00012 2.09882 A67 2.13731 -0.00017 -0.00045 0.00040 -0.00004 2.13728 A68 2.04638 -0.00002 0.00005 -0.00007 -0.00002 2.04636 A69 2.09409 0.00001 0.00017 -0.00012 0.00005 2.09414 A70 2.08670 -0.00003 -0.00039 0.00023 -0.00016 2.08654 A71 2.10236 0.00003 0.00020 -0.00011 0.00010 2.10246 A72 2.07197 0.00006 0.00046 -0.00027 0.00019 2.07216 A73 2.07682 -0.00003 0.00006 -0.00017 -0.00012 2.07670 A74 2.13439 -0.00003 -0.00052 0.00045 -0.00007 2.13432 A75 2.06441 0.00001 0.00038 -0.00035 0.00003 2.06443 A76 2.09837 -0.00005 -0.00062 0.00037 -0.00025 2.09812 A77 2.12041 0.00004 0.00024 -0.00001 0.00023 2.12063 A78 2.08193 0.00001 -0.00009 0.00014 0.00005 2.08198 A79 2.12016 0.00004 0.00032 -0.00012 0.00020 2.12036 A80 2.08110 -0.00005 -0.00023 -0.00002 -0.00025 2.08084 A81 2.08412 -0.00004 -0.00005 0.00027 0.00023 2.08435 A82 2.05381 0.00002 0.00007 -0.00022 -0.00015 2.05366 A83 2.14518 0.00002 -0.00000 -0.00004 -0.00005 2.14513 A84 3.14210 -0.00015 -0.00202 -0.00078 -0.00280 3.13930 A85 3.14314 0.00003 0.00137 -0.00216 -0.00079 3.14234 D1 -0.00077 0.00005 0.00222 -0.00271 -0.00049 -0.00126 D2 3.13730 0.00008 0.00209 -0.00110 0.00100 3.13829 D3 0.00921 -0.00006 -0.00213 0.00211 -0.00002 0.00920 D4 -3.10781 -0.00002 -0.00032 0.00050 0.00018 -3.10763 D5 1.24467 -0.00015 -0.01152 0.00837 -0.00315 1.24151 D6 -0.86938 -0.00015 -0.01255 0.00973 -0.00283 -0.87221 D7 -2.97530 0.00013 -0.01160 0.00919 -0.00241 -2.97772 D8 0.01066 -0.00001 -0.00002 0.00017 0.00016 0.01082 D9 3.05535 -0.00000 -0.00261 0.00289 0.00025 3.05560 D10 -0.01312 0.00003 -0.00003 0.00022 0.00019 -0.01293 D11 3.13685 -0.00004 -0.00086 -0.00068 -0.00153 3.13532 D12 -3.04705 0.00000 0.00307 -0.00297 0.00008 -3.04697 D13 0.10293 -0.00007 0.00224 -0.00387 -0.00164 0.10129 D14 -1.57623 -0.00001 -0.00290 0.00360 0.00070 -1.57553 D15 2.56556 0.00003 -0.00273 0.00389 0.00116 2.56672 D16 0.51580 -0.00001 -0.00292 0.00349 0.00057 0.51637 D17 1.44754 -0.00001 -0.00626 0.00705 0.00079 1.44832 D18 -0.69386 0.00003 -0.00609 0.00734 0.00125 -0.69261 D19 -2.74362 -0.00001 -0.00628 0.00694 0.00066 -2.74297 D20 -0.00518 -0.00001 0.00007 -0.00053 -0.00046 -0.00565 D21 3.12884 0.00000 -0.00031 0.00027 -0.00005 3.12879 D22 -0.00230 0.00002 -0.00009 0.00066 0.00057 -0.00173 D23 -3.13618 0.00001 0.00029 -0.00015 0.00015 -3.13603 D24 0.00910 -0.00003 0.00008 -0.00051 -0.00043 0.00867 D25 -3.14128 0.00005 0.00094 0.00044 0.00138 -3.13991 D26 -0.00799 -0.00003 -0.00166 0.00252 0.00086 -0.00713 D27 3.13713 -0.00005 -0.00154 0.00090 -0.00063 3.13650 D28 0.01551 -0.00002 -0.00003 -0.00085 -0.00088 0.01463 D29 -3.13843 -0.00001 0.00041 -0.00094 -0.00053 -3.13896 D30 0.91058 0.00016 -0.00110 -0.00017 -0.00127 0.90931 D31 3.03592 0.00005 -0.00057 -0.00148 -0.00206 3.03386 D32 -1.13392 -0.00012 -0.00119 -0.00089 -0.00208 -1.13600 D33 3.03692 0.00010 -0.00030 -0.00143 -0.00172 3.03520 D34 -1.12093 -0.00000 0.00023 -0.00273 -0.00251 -1.12343 D35 0.99242 -0.00017 -0.00039 -0.00214 -0.00253 0.98989 D36 -1.14792 0.00018 -0.00041 -0.00050 -0.00091 -1.14883 D37 0.97742 0.00007 0.00011 -0.00181 -0.00170 0.97572 D38 3.09077 -0.00010 -0.00051 -0.00121 -0.00172 3.08905 D39 -1.03237 -0.00008 0.00057 -0.00174 -0.00117 -1.03353 D40 1.08851 -0.00017 0.00130 -0.00383 -0.00253 1.08598 D41 -3.12979 -0.00011 0.00127 -0.00314 -0.00186 -3.13165 D42 3.13285 0.00012 -0.00047 0.00022 -0.00025 3.13260 D43 -1.02946 0.00003 0.00026 -0.00186 -0.00161 -1.03107 D44 1.03543 0.00009 0.00023 -0.00118 -0.00095 1.03448 D45 1.03755 -0.00003 -0.00006 -0.00083 -0.00088 1.03667 D46 -3.12476 -0.00012 0.00067 -0.00291 -0.00225 -3.12700 D47 -1.05986 -0.00007 0.00064 -0.00223 -0.00158 -1.06145 D48 -0.03183 -0.00017 -0.01122 0.00071 -0.01051 -0.04234 D49 -3.12929 -0.00027 -0.01321 0.00095 -0.01226 -3.14156 D50 2.04302 -0.00017 -0.01068 0.00008 -0.01060 2.03242 D51 -1.05444 -0.00028 -0.01267 0.00032 -0.01235 -1.06679 D52 -2.13809 -0.00006 -0.01053 0.00042 -0.01011 -2.14820 D53 1.04764 -0.00017 -0.01253 0.00066 -0.01187 1.03577 D54 1.00444 -0.00010 0.00071 -0.00230 -0.00160 1.00284 D55 3.10232 -0.00011 0.00093 -0.00264 -0.00170 3.10062 D56 -1.08499 -0.00006 0.00128 -0.00241 -0.00113 -1.08612 D57 -1.11719 0.00014 0.00006 -0.00035 -0.00029 -1.11748 D58 0.98070 0.00013 0.00028 -0.00068 -0.00040 0.98030 D59 3.07658 0.00017 0.00063 -0.00046 0.00017 3.07675 D60 3.08997 -0.00007 -0.00007 -0.00134 -0.00141 3.08856 D61 -1.09532 -0.00008 0.00015 -0.00167 -0.00152 -1.09684 D62 1.00055 -0.00004 0.00050 -0.00144 -0.00095 0.99961 D63 2.34930 -0.00006 -0.00046 -0.00284 -0.00329 2.34601 D64 -0.79616 -0.00003 -0.00060 -0.00106 -0.00166 -0.79782 D65 -1.79879 -0.00007 -0.00054 -0.00355 -0.00410 -1.80289 D66 1.33893 -0.00004 -0.00069 -0.00177 -0.00247 1.33647 D67 0.28696 0.00001 -0.00040 -0.00280 -0.00320 0.28376 D68 -2.85850 0.00004 -0.00054 -0.00102 -0.00156 -2.86006 D69 -0.01575 0.00006 0.00169 -0.00120 0.00049 -0.01526 D70 3.13924 0.00004 0.00122 -0.00110 0.00011 3.13935 D71 3.09882 0.00001 -0.00027 0.00055 0.00028 3.09909 D72 -0.02938 -0.00001 -0.00075 0.00065 -0.00010 -0.02948 D73 2.85164 -0.00000 -0.00116 0.00236 0.00120 2.85284 D74 -0.28842 -0.00000 -0.00125 0.00254 0.00129 -0.28713 D75 -0.30399 0.00002 -0.00066 0.00225 0.00159 -0.30240 D76 2.83913 0.00002 -0.00075 0.00244 0.00169 2.84082 D77 3.13121 -0.00001 -0.00045 0.00024 -0.00020 3.13101 D78 -0.03147 -0.00002 -0.00074 0.00023 -0.00051 -0.03198 D79 -0.01190 -0.00001 -0.00036 0.00006 -0.00029 -0.01219 D80 3.10860 -0.00001 -0.00065 0.00005 -0.00060 3.10800 D81 -3.13460 0.00001 0.00038 -0.00021 0.00017 -3.13443 D82 -0.00075 0.00001 0.00051 0.00019 0.00070 -0.00005 D83 0.00849 0.00001 0.00030 -0.00003 0.00026 0.00875 D84 -3.14085 0.00001 0.00042 0.00037 0.00079 -3.14006 D85 0.00690 0.00000 0.00011 -0.00004 0.00007 0.00697 D86 3.13802 -0.00000 0.00004 -0.00011 -0.00007 3.13794 D87 -3.11382 0.00001 0.00042 -0.00003 0.00038 -3.11344 D88 0.01730 0.00001 0.00034 -0.00010 0.00024 0.01754 D89 3.13968 0.00000 0.00026 -0.00018 0.00008 3.13977 D90 0.00162 0.00000 0.00019 0.00000 0.00019 0.00181 D91 0.00849 0.00001 0.00033 -0.00011 0.00022 0.00871 D92 -3.12957 0.00001 0.00026 0.00007 0.00033 -3.12924 D93 3.14015 -0.00000 -0.00032 0.00020 -0.00012 3.14004 D94 0.00165 -0.00001 -0.00035 -0.00002 -0.00037 0.00128 D95 -0.00498 -0.00000 -0.00025 0.00003 -0.00022 -0.00520 D96 3.13971 -0.00001 -0.00028 -0.00020 -0.00048 3.13923 D97 -0.00015 -0.00000 0.00001 -0.00001 -0.00000 -0.00016 D98 -3.13394 -0.00001 -0.00012 -0.00041 -0.00053 -3.13447 D99 3.13833 0.00000 0.00004 0.00022 0.00025 3.13858 D100 0.00454 -0.00000 -0.00009 -0.00019 -0.00028 0.00426 D101 -3.09994 -0.00003 -0.00041 -0.00042 -0.00083 -3.10076 D102 0.03235 -0.00008 -0.00162 -0.00009 -0.00171 0.03064 D103 -0.00023 0.00007 0.00146 -0.00063 0.00084 0.00061 D104 3.13206 0.00002 0.00025 -0.00030 -0.00005 3.13201 D105 -0.03012 -0.00014 -0.00182 0.00016 -0.00166 -0.03178 D106 3.09774 0.00006 0.00032 0.00087 0.00120 3.09894 D107 -3.12883 -0.00025 -0.00376 0.00040 -0.00337 -3.13220 D108 -0.00097 -0.00005 -0.00161 0.00110 -0.00051 -0.00148 D109 3.14051 -0.00003 -0.00047 0.00021 -0.00026 3.14025 D110 0.00124 -0.00003 -0.00030 -0.00019 -0.00049 0.00075 D111 0.00831 0.00002 0.00076 -0.00013 0.00063 0.00894 D112 -3.13096 0.00002 0.00094 -0.00053 0.00041 -3.13055 D113 -3.14030 -0.00003 -0.00065 0.00018 -0.00046 -3.14077 D114 -0.00054 0.00001 0.00015 -0.00012 0.00003 -0.00051 D115 -0.00104 -0.00003 -0.00082 0.00058 -0.00024 -0.00128 D116 3.13873 0.00002 -0.00003 0.00028 0.00025 3.13898 D117 -0.00015 0.00004 0.00071 -0.00013 0.00058 0.00042 D118 3.14029 0.00008 0.00140 -0.00027 0.00113 3.14142 D119 -3.13989 -0.00000 -0.00009 0.00017 0.00008 -3.13982 D120 0.00055 0.00004 0.00060 0.00003 0.00063 0.00118 D121 3.12926 0.00019 0.00264 -0.00003 0.00261 3.13187 D122 0.00117 -0.00000 0.00052 -0.00073 -0.00021 0.00097 D123 -0.01121 0.00015 0.00196 0.00011 0.00207 -0.00914 D124 -3.13930 -0.00004 -0.00016 -0.00059 -0.00075 -3.14005 Item Value Threshold Converged? Maximum Force 0.000540 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.049422 0.000006 NO RMS Displacement 0.008583 0.000004 NO Predicted change in Energy=-1.227508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999885 7.965651 6.691596 2 9 0 -2.042121 10.785117 2.820730 3 9 0 2.440355 9.512815 0.035373 4 8 0 1.046184 8.398724 4.481346 5 7 0 1.091658 11.136312 5.111842 6 7 0 2.081879 10.841136 5.978996 7 7 0 2.761109 12.415236 4.499674 8 7 0 -0.526336 7.366725 6.472526 9 7 0 3.821452 4.300112 11.926389 10 6 0 3.055910 11.635797 5.572089 11 6 0 1.515914 12.065653 4.235184 12 6 0 -0.148138 10.402940 5.134312 13 6 0 -0.090642 9.168488 4.191380 14 6 0 -1.390219 8.317027 4.363637 15 6 0 -1.375487 7.094926 3.438243 16 6 0 -1.517373 7.868542 5.791052 17 6 0 -2.204092 7.284084 8.050361 18 6 0 -0.886969 7.036972 7.758762 19 6 0 3.024280 4.767046 11.220083 20 6 0 0.115478 6.461569 8.662116 21 6 0 -0.089223 6.427326 10.049295 22 6 0 0.859520 5.869876 10.891869 23 6 0 2.041992 5.340985 10.354284 24 6 0 2.262300 5.379017 8.970604 25 6 0 1.304371 5.935548 8.136479 26 6 0 0.046210 9.650082 2.755995 27 6 0 1.188026 9.341425 2.017154 28 6 0 1.328911 9.824584 0.723990 29 6 0 0.364164 10.619036 0.120109 30 6 0 -0.780450 10.933697 0.846820 31 6 0 -0.918644 10.448637 2.138169 32 1 0 4.013821 11.657474 6.073354 33 1 0 0.891266 12.451917 3.442345 34 1 0 0.877379 7.972772 5.344201 35 1 0 -2.248681 8.948660 4.119256 36 1 0 -2.742624 7.083908 8.965946 37 1 0 -0.988957 6.857597 10.478221 38 1 0 0.698653 5.848486 11.964825 39 1 0 3.179723 4.970556 8.559293 40 1 0 1.466919 5.961533 7.064329 41 1 0 1.964273 8.732074 2.463199 42 1 0 0.510117 10.980506 -0.892059 43 1 0 -1.567277 11.550754 0.425727 44 1 0 -0.965430 11.068013 4.851842 45 1 0 -0.300072 10.076579 6.164514 46 1 0 -0.491462 6.485636 3.638779 47 1 0 -2.267606 6.482672 3.594217 48 1 0 -1.349534 7.408795 2.391509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883678 0.000000 3 F 8.734714 5.428587 0.000000 4 O 4.630705 4.241479 4.790781 0.000000 5 N 5.411971 3.897833 5.497751 2.809623 0.000000 6 N 5.882222 5.194724 6.100786 3.046473 1.348934 7 N 7.602130 5.342954 5.334503 4.367341 2.190311 8 N 2.554437 5.226722 7.405666 2.739094 4.321938 9 N 9.347185 12.623383 13.056644 8.940324 10.031124 10 C 7.169095 5.855216 5.961643 3.963252 2.078365 11 C 6.575440 4.037334 5.000999 3.705079 1.346179 12 C 4.061769 3.014281 5.787210 2.422736 1.440637 13 C 4.020148 2.881049 4.878207 1.403207 2.473340 14 C 2.851996 2.982786 5.902295 2.440612 3.829869 15 C 3.739136 3.800426 5.655648 2.941503 5.022006 16 C 1.737311 4.195782 7.176008 2.927157 4.236353 17 C 1.715827 6.295436 9.527758 4.954249 5.859738 18 C 2.542774 6.306119 8.766505 4.041399 5.265524 19 C 8.187113 11.508029 12.163923 7.906487 9.034002 20 C 3.981293 7.580903 9.441178 4.700811 5.950680 21 C 4.702397 8.663505 10.779501 6.014784 6.924412 22 C 6.076970 9.885464 11.559997 6.893818 7.822912 23 C 6.762002 10.152487 11.137449 6.695730 7.872239 24 C 6.290878 9.250671 9.846743 5.545360 7.029004 25 C 4.973491 7.935648 8.928338 4.415189 6.020102 26 C 5.254042 2.377735 3.626645 2.354289 2.975207 27 C 6.425089 3.628200 2.350565 2.642167 3.578827 28 C 7.603054 4.084458 1.344136 4.028738 4.585866 29 C 7.844853 3.620931 2.354034 4.941186 5.070919 30 C 6.920737 2.347383 3.612609 4.792959 4.662215 31 C 5.588424 1.356948 4.071903 3.681463 3.654715 32 H 7.950085 6.929286 6.597921 4.686236 3.120121 33 H 6.769437 3.430654 4.758725 4.187111 2.134992 34 H 4.104717 4.775006 5.744413 0.976960 3.179292 35 H 2.854391 2.258631 6.243671 3.360010 4.114476 36 H 2.452819 7.207866 10.607450 6.016265 6.780694 37 H 4.428334 8.670164 11.307671 6.517621 7.171777 38 H 6.780009 10.746937 12.600503 7.913720 8.664810 39 H 7.116631 9.695766 9.686898 5.738813 7.366240 40 H 4.909965 7.320415 7.935075 3.576133 5.543588 41 H 6.565791 4.515972 2.594330 2.242081 3.682000 42 H 8.883766 4.509645 2.596164 5.985520 6.034012 43 H 7.359786 2.558851 4.512946 5.763116 5.403829 44 H 4.141057 2.316184 6.100524 3.362880 2.074578 45 H 3.467394 3.836360 6.737518 2.731420 2.041584 46 H 4.219279 4.643198 5.544719 2.595030 5.128837 47 H 3.511298 4.377232 6.634157 3.929307 5.936683 48 H 4.639449 3.473249 4.933714 3.329690 5.220537 6 7 8 9 10 6 N 0.000000 7 N 2.264406 0.000000 8 N 4.372401 6.339314 0.000000 9 N 9.010138 11.051500 7.619186 0.000000 10 C 1.321286 1.358126 5.645197 9.735268 0.000000 11 C 2.204686 1.320104 5.590743 11.170218 2.084150 12 C 2.424559 3.593859 3.339528 9.956629 3.460855 13 C 3.273097 4.332308 2.939355 9.941626 4.230220 14 C 4.586499 5.835011 2.469165 10.024586 5.678262 15 C 5.695867 6.822299 3.162563 10.337687 6.694034 16 C 4.671857 6.375381 1.303220 8.881391 5.929171 17 C 5.942451 7.974291 2.304617 7.761112 7.262703 18 C 5.143276 7.270203 1.375935 6.857751 6.440266 19 C 8.077851 10.184692 6.473369 1.162918 8.892726 20 C 5.499679 7.731198 2.454697 5.390883 6.705747 21 C 6.384571 8.647413 3.723818 4.831346 7.554165 22 C 7.095344 9.344406 4.867417 3.508195 8.146780 23 C 7.028257 9.210787 5.076216 2.592568 7.970073 24 C 6.230330 8.351431 4.238852 3.511645 7.164288 25 C 5.415168 7.571974 2.858058 4.834642 6.491288 26 C 3.993782 4.249373 4.399333 11.268130 4.575123 27 C 4.329469 4.252742 5.166122 11.425529 4.625009 28 C 5.405130 4.797756 6.521401 12.736809 5.455923 29 C 6.109536 5.305871 7.191921 13.830036 6.164689 30 C 5.877136 5.299146 6.666066 13.709077 6.126890 31 C 4.889698 4.794247 5.332798 12.493283 5.385001 32 H 2.099455 2.149409 6.259623 9.403499 1.081355 33 H 3.232147 2.148396 6.086935 12.125053 3.144447 34 H 3.175106 4.898689 1.900217 8.092044 4.267984 35 H 5.078764 6.104086 3.317660 10.927343 6.121284 36 H 6.805473 8.869144 3.347994 7.720157 8.115476 37 H 6.748455 8.982948 4.064335 5.637194 7.953758 38 H 7.916440 10.154034 5.828465 3.485802 8.939614 39 H 6.505913 8.489935 4.881710 3.492656 7.305077 40 H 5.036532 7.064182 2.509554 5.651881 6.078565 41 H 4.101560 4.283440 4.913452 10.613357 4.391865 42 H 7.049912 6.016328 8.268661 14.829201 6.978230 43 H 6.682716 6.006605 7.426536 14.624480 6.918536 44 H 3.256999 3.978206 4.064352 10.898071 4.124599 45 H 2.508517 4.196646 2.736672 9.140773 3.747632 46 H 5.573964 6.817662 2.967769 9.594905 6.545663 47 H 6.603135 7.829632 3.478251 10.548236 7.668540 48 H 6.035364 6.812209 4.163426 11.283480 6.884154 11 12 13 14 15 11 C 0.000000 12 C 2.518356 0.000000 13 C 3.313081 1.554443 0.000000 14 C 4.744925 2.547104 1.563189 0.000000 15 C 5.805467 3.914842 2.552980 1.533005 0.000000 16 C 5.407152 2.954536 2.506865 1.501606 2.480792 17 C 7.159429 4.738940 4.786375 3.914242 4.689777 18 C 6.593716 4.331668 4.231278 3.663150 4.348436 19 C 10.214385 8.880549 8.858786 8.893875 9.237641 20 C 7.277685 5.296159 5.230428 4.918004 5.469275 21 C 8.256578 6.321870 6.467545 6.131090 6.768026 22 C 9.117563 7.396858 7.528625 7.325822 7.877344 23 C 9.107211 7.593955 7.561698 7.518294 7.911200 24 C 8.227539 6.765142 6.537386 6.572438 6.839946 25 C 7.269322 5.574978 5.287888 5.212158 5.531656 26 C 3.191084 2.502190 1.520195 2.534735 3.002583 27 C 3.528256 3.553706 2.528272 3.633556 3.692946 28 C 4.169634 4.686908 3.803733 4.786797 4.704462 29 C 4.511438 5.044936 4.345825 5.136599 5.143516 30 C 4.246837 4.366246 3.844201 4.425696 4.669658 31 C 3.597122 3.093968 2.557351 3.117508 3.625780 32 H 3.128101 4.447197 5.155917 6.579161 7.536928 33 H 1.080731 2.853318 3.508005 4.811577 5.816833 34 H 4.288278 2.646027 1.922446 2.494398 3.078749 35 H 4.888892 2.749099 2.170405 1.093453 2.159300 36 H 8.082885 5.694624 5.845935 4.952860 5.694268 37 H 8.507275 6.467905 6.758073 6.299133 7.054575 38 H 9.953313 8.253243 8.489514 8.260456 8.863311 39 H 8.473877 7.232976 6.884517 7.048883 7.175516 40 H 6.728057 5.104848 4.578690 4.583157 4.744719 41 H 3.801803 3.793272 2.720247 3.877699 3.845122 42 H 5.336459 6.089666 5.430072 6.190941 6.115942 43 H 4.927794 5.049971 4.694229 5.098577 5.382048 44 H 2.744562 1.090907 2.193093 2.826078 4.236960 45 H 3.313086 1.091290 2.182143 2.743647 4.180829 46 H 5.960021 4.207108 2.768343 2.164989 1.092222 47 H 6.774625 4.715138 3.508473 2.174091 1.093188 48 H 5.770291 4.234527 2.814403 2.171596 1.093086 16 17 18 19 20 16 C 0.000000 17 C 2.432622 0.000000 18 C 2.227285 1.371462 0.000000 19 C 7.727889 6.611996 5.694838 0.000000 20 C 3.590095 2.535977 1.466983 4.227970 0.000000 21 C 4.716921 3.033552 2.500922 3.717684 1.402620 22 C 5.971818 4.411334 3.772094 2.451559 2.423942 23 C 6.315117 5.207007 4.265198 1.429652 2.798320 24 C 5.531114 4.942144 3.759691 2.452606 2.424031 25 C 4.147256 3.759691 2.481486 3.719153 1.402304 26 C 3.851006 6.220299 5.720738 10.215367 6.712203 27 C 4.871435 7.220714 6.525502 10.439860 7.321165 28 C 6.132092 8.521266 7.884727 11.773740 8.706097 29 C 6.577614 8.978126 8.529100 12.826981 9.503276 30 C 5.863758 8.199844 7.935411 12.653385 9.048838 31 C 4.512086 6.827942 6.575069 11.415266 7.715439 32 H 6.710425 7.854778 6.943153 8.657136 6.992581 33 H 5.685534 7.584297 7.149490 11.140027 7.983240 34 H 2.438315 4.158492 3.133488 7.029356 3.724619 35 H 2.120464 4.269238 4.330683 9.783239 5.693193 36 H 3.492397 1.080917 2.214261 6.611063 2.940810 37 H 4.823980 2.748262 2.727276 4.585502 2.162141 38 H 6.863445 5.080344 4.649480 2.670710 3.409377 39 H 6.174479 5.881911 4.631296 2.673086 3.409294 40 H 3.763499 4.024640 2.679477 4.595918 2.151592 41 H 4.893072 7.119573 6.248675 9.670992 6.855640 42 H 7.645850 10.049744 9.609371 13.843125 10.576332 43 H 6.507526 8.760426 8.637734 13.550617 9.826982 44 H 3.379848 5.107145 4.970476 9.806859 6.075021 45 H 2.548866 3.870366 3.482138 8.049921 4.413501 46 H 2.756302 4.799237 4.175482 8.531715 5.059927 47 H 2.703622 4.528081 4.422311 9.439346 5.600280 48 H 3.434593 5.724371 5.399964 10.200628 6.508764 21 22 23 24 25 21 C 0.000000 22 C 1.385927 0.000000 23 C 2.411479 1.402485 0.000000 24 C 2.791449 2.428989 1.401624 0.000000 25 C 2.417192 2.791841 2.411690 1.386766 0.000000 26 C 7.974755 9.007989 8.960215 7.859670 6.658103 27 C 8.639365 9.535205 9.286577 8.074975 7.004261 28 C 10.025656 10.919973 10.646770 9.414931 8.370794 29 C 10.787249 11.782644 11.636635 10.459063 9.331733 30 C 10.269894 11.368148 11.385801 10.300907 9.081140 31 C 8.913181 10.037638 10.117214 9.083041 7.828760 32 H 7.745807 8.164801 7.881148 7.133085 6.658681 33 H 8.994935 9.940809 9.983207 9.081151 8.041680 34 H 5.045853 5.932883 5.777850 4.668658 3.482731 35 H 6.796010 8.062761 8.384555 7.525083 6.151512 36 H 2.940285 4.261278 5.278050 5.287337 4.287763 37 H 1.085648 2.136250 3.391478 3.876825 3.404890 38 H 2.150595 1.085160 2.157768 3.410389 3.876946 39 H 3.876634 3.410722 2.157230 1.085211 2.151029 40 H 3.398318 3.876518 3.396997 2.146122 1.084713 41 H 8.190089 8.969678 8.589222 7.326536 6.359413 42 H 11.866082 12.849186 12.674031 11.476888 10.372894 43 H 11.002146 12.153265 12.254154 11.214764 9.961556 44 H 7.022623 8.175145 8.492367 7.729627 6.502541 45 H 5.334138 6.433419 6.742794 6.042100 4.859116 46 H 6.423388 7.403487 7.268192 6.102145 4.874106 47 H 6.812961 7.963049 8.097813 7.116435 5.804352 48 H 7.822618 8.916518 8.898542 7.774949 6.497564 26 27 28 29 30 26 C 0.000000 27 C 1.394596 0.000000 28 C 2.409319 1.387647 0.000000 29 C 2.826281 2.431012 1.388007 0.000000 30 C 2.444583 2.789249 2.386341 1.391856 0.000000 31 C 1.396547 2.382986 2.727792 2.397332 1.386349 32 H 5.547650 5.459117 6.259706 7.059708 7.129204 33 H 3.005907 3.434298 3.805768 3.830737 3.440404 34 H 3.194217 3.610950 4.997944 5.878541 5.633997 35 H 2.759891 4.047722 5.009414 5.060661 4.099379 36 H 7.275049 8.296512 9.592629 10.019885 9.197348 37 H 8.276612 9.082858 10.455646 11.102695 10.460495 38 H 9.984006 10.554444 11.939973 12.773697 12.314916 39 H 8.086725 8.116091 9.401014 10.538146 10.522560 40 H 5.846841 6.080743 7.425774 8.433896 8.272274 41 H 2.146493 1.082970 2.149910 3.407499 3.872123 42 H 3.910695 3.407296 2.148998 1.084641 2.165977 43 H 3.412630 3.873689 3.384749 2.166094 1.084976 44 H 2.725164 3.956506 4.883572 4.935453 4.011540 45 H 3.452509 4.467157 5.684751 6.104941 5.407706 46 H 3.328982 3.688615 4.791485 5.495283 5.259639 47 H 4.011090 4.754050 5.686960 6.008756 5.437963 48 H 2.665392 3.211605 3.973754 4.289717 3.890354 31 32 33 34 35 31 C 0.000000 32 H 6.424654 0.000000 33 H 2.998296 4.159771 0.000000 34 H 4.431056 4.893461 4.866210 0.000000 35 H 2.818445 7.097542 4.752924 3.496441 0.000000 36 H 7.827314 8.656450 8.516504 5.197262 5.216482 37 H 9.080582 8.213979 9.183420 5.575391 6.811452 38 H 10.969969 8.913143 10.783092 6.955372 8.935928 39 H 9.382794 7.182651 9.348313 4.964967 8.062679 40 H 7.077575 6.317633 7.454880 2.711361 5.603755 41 H 3.370971 5.078565 3.993408 3.171443 4.531932 42 H 3.392127 7.826315 4.593189 6.933419 6.070637 43 H 2.137252 7.940764 3.994561 6.555127 4.569175 44 H 2.783852 5.160668 2.710939 3.635778 2.583616 45 H 4.090540 4.595347 3.804172 2.546627 3.041769 46 H 4.259072 7.278230 6.127564 2.644573 3.063521 47 H 4.434936 8.507703 6.755252 3.895353 2.521332 48 H 3.080663 7.769995 5.617697 3.741070 2.482892 36 37 38 39 40 36 H 0.000000 37 H 2.326701 0.000000 38 H 4.728840 2.465020 0.000000 39 H 6.301255 4.961965 4.303966 0.000000 40 H 4.753538 4.299873 4.961640 2.480050 0.000000 41 H 8.194940 8.745044 10.009884 7.265583 5.393854 42 H 11.088015 12.187242 13.844589 11.514094 9.455669 43 H 9.709248 11.109132 13.069089 11.488599 9.193301 44 H 5.996446 7.027396 8.978150 8.252664 6.073514 45 H 4.771808 5.426276 7.246918 6.626870 4.567880 46 H 5.814152 6.867591 8.434772 6.323331 3.980494 47 H 5.426103 7.011777 8.903256 7.524085 5.124446 48 H 6.728259 8.113491 9.913527 8.031234 5.644663 41 42 43 44 45 41 H 0.000000 42 H 4.292759 0.000000 43 H 4.956621 2.525333 0.000000 44 H 4.443578 5.931045 4.492856 0.000000 45 H 4.542542 7.160218 6.059099 1.774473 0.000000 46 H 3.529747 6.460303 6.093973 4.763859 4.394410 47 H 4.924207 6.933465 6.017910 4.929770 4.836712 48 H 3.568967 5.195887 4.589938 4.426132 4.738566 46 47 48 46 H 0.000000 47 H 1.776705 0.000000 48 H 1.773187 1.773997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2332169 0.0739598 0.0661242 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.2918092183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2374483952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.002965 0.001832 -0.003037 Rot= 1.000000 -0.000095 0.000067 -0.000053 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1275 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2391 71. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25412989 A.U. after 9 cycles NFock= 9 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 0.000062140 -0.000118917 -0.000035871 2 9 0.000004321 0.000051349 0.000086920 3 9 -0.000109045 0.000040081 0.000063817 4 8 -0.000126839 -0.000030024 -0.000151399 5 7 -0.000299351 -0.000248884 -0.000132025 6 7 -0.000006708 0.000280745 -0.000193911 7 7 -0.000138449 -0.000171221 0.000172977 8 7 -0.000018325 -0.000099454 0.000018840 9 7 -0.000024116 -0.000028987 -0.000061472 10 6 0.000436594 -0.000008487 0.000138935 11 6 -0.000100272 0.000085675 -0.000032361 12 6 0.000033793 0.000139431 0.000018429 13 6 0.000168225 -0.000184277 0.000135267 14 6 0.000066373 0.000029930 0.000019756 15 6 0.000003147 0.000011096 -0.000019095 16 6 -0.000017266 0.000118605 -0.000039011 17 6 0.000040032 0.000061458 0.000128051 18 6 -0.000061851 -0.000008233 0.000014726 19 6 -0.000002860 0.000078880 0.000094329 20 6 -0.000034843 0.000018076 0.000006500 21 6 0.000032531 -0.000039361 0.000066015 22 6 -0.000098461 0.000049776 -0.000032688 23 6 0.000078924 -0.000071622 -0.000040635 24 6 -0.000074783 0.000042901 -0.000045350 25 6 0.000098548 -0.000029531 -0.000001908 26 6 0.000055354 0.000031215 0.000021959 27 6 0.000014171 0.000013144 0.000015200 28 6 0.000161764 -0.000059337 -0.000135376 29 6 -0.000038846 0.000023843 0.000022837 30 6 0.000020981 -0.000001698 -0.000007822 31 6 0.000073187 0.000010082 -0.000029090 32 1 0.000032844 0.000009508 0.000022010 33 1 -0.000050611 -0.000053374 -0.000020847 34 1 -0.000133199 0.000087980 -0.000097636 35 1 0.000000579 -0.000041719 -0.000016312 36 1 0.000001070 0.000000730 0.000012780 37 1 -0.000001207 0.000002623 0.000008699 38 1 -0.000005276 -0.000003078 0.000016413 39 1 0.000019605 -0.000008604 -0.000008675 40 1 0.000002498 -0.000011075 -0.000000555 41 1 -0.000011290 0.000007835 0.000025355 42 1 0.000015912 -0.000006141 -0.000005086 43 1 -0.000012242 -0.000003589 0.000010253 44 1 -0.000053995 -0.000019699 -0.000032325 45 1 -0.000050825 0.000013351 0.000032261 46 1 0.000024999 0.000032270 0.000021153 47 1 0.000016094 0.000010023 -0.000002941 48 1 0.000006976 -0.000003296 -0.000031090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436594 RMS 0.000084814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323502 RMS 0.000067058 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= -9.01D-06 DEPred=-1.23D-05 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 2.1213D-01 9.4886D-02 Trust test= 7.34D-01 RLast= 3.16D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00328 0.00596 0.00818 0.00961 Eigenvalues --- 0.01142 0.01199 0.01312 0.01561 0.01669 Eigenvalues --- 0.01702 0.01780 0.01796 0.01803 0.02015 Eigenvalues --- 0.02055 0.02067 0.02127 0.02129 0.02139 Eigenvalues --- 0.02169 0.02171 0.02178 0.02194 0.02201 Eigenvalues --- 0.02204 0.02217 0.02226 0.02230 0.02234 Eigenvalues --- 0.02243 0.02250 0.02295 0.02379 0.02458 Eigenvalues --- 0.02500 0.02537 0.03201 0.04406 0.04590 Eigenvalues --- 0.05004 0.05392 0.05536 0.05594 0.05643 Eigenvalues --- 0.05926 0.06835 0.07699 0.09428 0.12588 Eigenvalues --- 0.14995 0.15824 0.15993 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16030 0.16050 0.16927 Eigenvalues --- 0.18990 0.19126 0.21312 0.21975 0.22046 Eigenvalues --- 0.22416 0.22864 0.23220 0.23515 0.23748 Eigenvalues --- 0.23797 0.23969 0.24590 0.24967 0.24979 Eigenvalues --- 0.24995 0.24996 0.25000 0.25136 0.25625 Eigenvalues --- 0.26381 0.27461 0.29155 0.29764 0.30246 Eigenvalues --- 0.30636 0.32952 0.33289 0.34406 0.34446 Eigenvalues --- 0.34501 0.34576 0.34679 0.34953 0.35279 Eigenvalues --- 0.35359 0.35381 0.35390 0.35425 0.35436 Eigenvalues --- 0.35639 0.35859 0.35893 0.36021 0.36145 Eigenvalues --- 0.38691 0.40717 0.41000 0.41631 0.42313 Eigenvalues --- 0.43052 0.43367 0.44725 0.45343 0.45937 Eigenvalues --- 0.46552 0.46697 0.46847 0.46879 0.47422 Eigenvalues --- 0.47739 0.47846 0.48145 0.50006 0.52071 Eigenvalues --- 0.52529 0.53323 0.54189 0.56167 0.59354 Eigenvalues --- 0.63750 0.64304 1.25943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.66732634D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.23831 0.17532 -2.00000 0.76543 0.60767 RFO-DIIS coefs: 0.40085 0.81243 Iteration 1 RMS(Cart)= 0.00558760 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28304 -0.00001 0.00085 -0.00084 0.00002 3.28306 R2 3.24244 0.00004 0.00002 0.00005 0.00007 3.24251 R3 2.56426 0.00005 0.00004 0.00009 0.00014 2.56440 R4 2.54005 -0.00013 -0.00059 0.00039 -0.00020 2.53985 R5 2.65168 -0.00029 -0.00059 0.00030 -0.00028 2.65139 R6 1.84619 -0.00010 -0.00045 0.00014 -0.00031 1.84587 R7 2.54912 0.00012 0.00033 -0.00023 0.00010 2.54921 R8 2.54391 -0.00008 0.00022 -0.00021 0.00001 2.54392 R9 2.72241 -0.00015 -0.00014 -0.00015 -0.00029 2.72212 R10 2.49687 0.00003 -0.00010 0.00015 0.00005 2.49692 R11 2.56649 -0.00003 0.00008 -0.00017 -0.00009 2.56640 R12 2.49463 0.00013 -0.00011 0.00014 0.00003 2.49466 R13 2.46273 0.00007 -0.00012 0.00010 -0.00002 2.46271 R14 2.60014 0.00007 0.00017 -0.00018 -0.00001 2.60013 R15 2.19760 -0.00004 0.00003 -0.00008 -0.00005 2.19755 R16 2.04346 0.00004 0.00005 -0.00000 0.00005 2.04351 R17 2.04228 0.00002 -0.00003 0.00009 0.00006 2.04234 R18 2.93747 -0.00001 0.00075 -0.00076 -0.00001 2.93747 R19 2.06152 0.00004 -0.00011 0.00021 0.00010 2.06161 R20 2.06224 0.00003 -0.00016 0.00024 0.00008 2.06232 R21 2.95400 -0.00009 0.00079 -0.00068 0.00010 2.95410 R22 2.87275 -0.00002 -0.00001 0.00013 0.00011 2.87287 R23 2.89696 -0.00003 -0.00012 0.00012 0.00000 2.89696 R24 2.83762 0.00011 0.00072 -0.00060 0.00011 2.83774 R25 2.06633 -0.00002 -0.00006 0.00010 0.00005 2.06637 R26 2.06400 0.00000 -0.00004 0.00003 -0.00001 2.06399 R27 2.06583 -0.00002 -0.00012 0.00013 0.00001 2.06584 R28 2.06563 0.00003 0.00012 -0.00011 0.00002 2.06565 R29 2.59169 -0.00005 -0.00014 0.00013 -0.00001 2.59168 R30 2.04264 0.00001 0.00004 -0.00003 0.00001 2.04264 R31 2.77220 -0.00000 0.00003 -0.00007 -0.00004 2.77216 R32 2.70165 -0.00002 -0.00023 0.00029 0.00007 2.70172 R33 2.65057 0.00003 0.00020 -0.00025 -0.00005 2.65051 R34 2.64997 0.00006 0.00037 -0.00043 -0.00006 2.64991 R35 2.61902 -0.00008 -0.00019 0.00013 -0.00006 2.61896 R36 2.05158 0.00001 -0.00000 0.00003 0.00003 2.05161 R37 2.65031 0.00006 0.00030 -0.00031 -0.00002 2.65030 R38 2.05066 0.00002 0.00005 -0.00002 0.00003 2.05068 R39 2.64869 0.00002 0.00017 -0.00020 -0.00004 2.64865 R40 2.62061 -0.00007 -0.00023 0.00019 -0.00004 2.62057 R41 2.05075 0.00002 0.00009 -0.00006 0.00003 2.05078 R42 2.04981 0.00000 -0.00001 0.00002 0.00001 2.04982 R43 2.63541 0.00002 0.00012 -0.00011 0.00001 2.63542 R44 2.63909 -0.00006 -0.00018 0.00015 -0.00003 2.63906 R45 2.62227 0.00005 0.00015 -0.00008 0.00007 2.62234 R46 2.04652 -0.00000 0.00003 -0.00005 -0.00002 2.04650 R47 2.62295 0.00003 0.00031 -0.00032 -0.00001 2.62295 R48 2.63023 0.00001 -0.00014 0.00017 0.00003 2.63025 R49 2.04967 0.00000 0.00007 -0.00008 -0.00001 2.04967 R50 2.61982 -0.00001 0.00007 -0.00013 -0.00005 2.61977 R51 2.05031 0.00000 -0.00001 0.00002 0.00001 2.05032 A1 1.56331 0.00011 0.00031 -0.00017 0.00015 1.56345 A2 1.85637 -0.00028 -0.00136 0.00150 0.00014 1.85651 A3 1.91596 -0.00013 -0.00059 0.00025 -0.00033 1.91562 A4 2.10635 0.00021 -0.00088 0.00128 0.00042 2.10677 A5 2.25597 -0.00008 0.00117 -0.00123 -0.00004 2.25593 A6 1.78398 0.00027 0.00090 -0.00029 0.00060 1.78458 A7 1.78337 0.00023 0.00074 -0.00023 0.00051 1.78388 A8 1.96253 0.00006 0.00026 -0.00017 0.00009 1.96262 A9 2.01343 -0.00032 -0.00096 0.00027 -0.00069 2.01275 A10 2.12038 0.00017 0.00054 -0.00018 0.00037 2.12074 A11 2.14935 0.00016 0.00041 -0.00009 0.00032 2.14967 A12 1.92795 -0.00005 -0.00010 0.00000 -0.00009 1.92786 A13 2.14400 -0.00004 -0.00046 0.00042 -0.00003 2.14397 A14 2.21121 0.00009 0.00054 -0.00041 0.00013 2.21134 A15 1.94225 -0.00010 -0.00029 -0.00012 -0.00040 1.94185 A16 1.90747 0.00003 0.00118 -0.00135 -0.00017 1.90730 A17 1.86166 0.00008 -0.00030 0.00071 0.00040 1.86206 A18 1.93349 -0.00004 -0.00039 0.00003 -0.00036 1.93313 A19 1.91803 0.00006 0.00038 0.00008 0.00046 1.91850 A20 1.89912 -0.00002 -0.00057 0.00068 0.00011 1.89923 A21 1.91799 0.00022 0.00110 -0.00063 0.00047 1.91846 A22 1.93046 -0.00015 -0.00007 0.00017 0.00010 1.93057 A23 1.87127 -0.00005 -0.00054 0.00031 -0.00023 1.87104 A24 1.91237 -0.00007 0.00025 -0.00005 0.00020 1.91257 A25 1.90129 -0.00017 -0.00074 0.00015 -0.00060 1.90069 A26 1.92991 0.00022 -0.00002 0.00006 0.00003 1.92995 A27 1.93876 -0.00007 -0.00073 0.00063 -0.00009 1.93867 A28 1.91541 -0.00004 0.00069 0.00007 0.00076 1.91617 A29 1.88959 0.00005 0.00012 -0.00047 -0.00035 1.88924 A30 1.91404 0.00008 0.00117 -0.00137 -0.00019 1.91385 A31 1.91042 -0.00000 -0.00048 0.00039 -0.00009 1.91033 A32 1.89494 -0.00001 -0.00082 0.00078 -0.00004 1.89490 A33 1.91947 -0.00007 -0.00027 0.00003 -0.00023 1.91924 A34 1.93105 0.00001 0.00002 0.00007 0.00009 1.93114 A35 1.92770 0.00003 -0.00014 0.00027 0.00014 1.92783 A36 1.89852 0.00003 0.00036 -0.00035 0.00000 1.89852 A37 1.89313 0.00001 0.00005 -0.00014 -0.00009 1.89304 A38 1.89317 -0.00000 -0.00002 0.00010 0.00008 1.89326 A39 1.98165 -0.00012 -0.00058 0.00041 -0.00016 1.98149 A40 2.15114 0.00006 -0.00127 0.00125 0.00000 2.15114 A41 2.15040 0.00006 0.00179 -0.00166 0.00015 2.15055 A42 1.92689 -0.00007 -0.00030 0.00013 -0.00016 1.92673 A43 2.10978 0.00004 0.00053 -0.00044 0.00009 2.10987 A44 2.24619 0.00003 -0.00027 0.00031 0.00004 2.24623 A45 1.99028 0.00003 0.00029 -0.00020 0.00009 1.99037 A46 2.08351 -0.00001 -0.00008 0.00001 -0.00008 2.08343 A47 2.20932 -0.00002 -0.00020 0.00020 -0.00001 2.20931 A48 2.11631 0.00000 -0.00004 0.00011 0.00006 2.11638 A49 2.08939 -0.00001 -0.00010 0.00007 -0.00003 2.08935 A50 2.07749 0.00001 0.00015 -0.00018 -0.00003 2.07746 A51 2.10734 -0.00001 -0.00011 0.00013 0.00002 2.10737 A52 2.09672 0.00001 0.00009 -0.00015 -0.00006 2.09666 A53 2.07893 -0.00000 0.00002 0.00001 0.00003 2.07896 A54 2.08957 0.00000 -0.00007 0.00014 0.00008 2.08965 A55 2.10315 -0.00000 -0.00004 0.00011 0.00007 2.10322 A56 2.09042 -0.00000 0.00010 -0.00025 -0.00015 2.09027 A57 2.09273 -0.00002 -0.00013 0.00017 0.00004 2.09277 A58 2.09526 0.00002 -0.00006 0.00019 0.00013 2.09538 A59 2.09519 0.00000 0.00020 -0.00036 -0.00016 2.09503 A60 2.08990 0.00001 -0.00012 0.00026 0.00013 2.09004 A61 2.09074 -0.00000 0.00011 -0.00027 -0.00016 2.09058 A62 2.10254 -0.00000 0.00001 0.00002 0.00003 2.10257 A63 2.10681 -0.00001 -0.00004 0.00000 -0.00004 2.10678 A64 2.08123 0.00001 0.00002 -0.00012 -0.00009 2.08114 A65 2.09511 -0.00000 0.00002 0.00011 0.00013 2.09525 A66 2.09882 0.00005 0.00029 -0.00019 0.00011 2.09893 A67 2.13728 -0.00006 -0.00036 0.00023 -0.00012 2.13715 A68 2.04636 0.00002 0.00005 -0.00006 0.00000 2.04636 A69 2.09414 -0.00000 0.00013 -0.00010 0.00002 2.09416 A70 2.08654 -0.00003 -0.00025 0.00013 -0.00011 2.08643 A71 2.10246 0.00003 0.00011 -0.00003 0.00009 2.10255 A72 2.07216 0.00003 0.00029 -0.00020 0.00009 2.07225 A73 2.07670 0.00001 0.00014 -0.00016 -0.00002 2.07668 A74 2.13432 -0.00004 -0.00043 0.00036 -0.00007 2.13426 A75 2.06443 0.00001 0.00033 -0.00030 0.00003 2.06446 A76 2.09812 -0.00002 -0.00039 0.00026 -0.00012 2.09800 A77 2.12063 0.00001 0.00006 0.00004 0.00009 2.12073 A78 2.08198 -0.00000 -0.00012 0.00013 0.00001 2.08200 A79 2.12036 0.00002 0.00014 -0.00004 0.00010 2.12046 A80 2.08084 -0.00002 -0.00003 -0.00009 -0.00012 2.08072 A81 2.08435 -0.00006 -0.00019 0.00018 -0.00002 2.08433 A82 2.05366 0.00005 0.00016 -0.00015 0.00001 2.05367 A83 2.14513 0.00001 0.00003 -0.00003 0.00000 2.14513 A84 3.13930 0.00009 0.00048 0.00138 0.00185 3.14116 A85 3.14234 0.00008 0.00164 0.00030 0.00194 3.14429 D1 -0.00126 0.00007 0.00208 -0.00014 0.00194 0.00069 D2 3.13829 0.00007 0.00132 -0.00027 0.00105 3.13935 D3 0.00920 -0.00007 -0.00169 -0.00018 -0.00187 0.00733 D4 -3.10763 -0.00002 -0.00031 -0.00038 -0.00069 -3.10832 D5 1.24151 0.00004 -0.00813 0.00779 -0.00034 1.24118 D6 -0.87221 0.00008 -0.00912 0.00816 -0.00096 -0.87317 D7 -2.97772 -0.00007 -0.00873 0.00780 -0.00093 -2.97864 D8 0.01082 -0.00003 -0.00011 -0.00039 -0.00050 0.01032 D9 3.05560 -0.00002 -0.00257 0.00247 -0.00013 3.05547 D10 -0.01293 0.00002 -0.00019 0.00057 0.00038 -0.01255 D11 3.13532 -0.00000 0.00031 -0.00081 -0.00049 3.13483 D12 -3.04697 -0.00001 0.00276 -0.00281 -0.00006 -3.04703 D13 0.10129 -0.00003 0.00326 -0.00418 -0.00094 0.10035 D14 -1.57553 -0.00007 -0.00323 0.00284 -0.00038 -1.57591 D15 2.56672 0.00003 -0.00335 0.00381 0.00046 2.56718 D16 0.51637 -0.00000 -0.00312 0.00331 0.00020 0.51657 D17 1.44832 -0.00006 -0.00640 0.00646 0.00006 1.44838 D18 -0.69261 0.00004 -0.00652 0.00743 0.00090 -0.69171 D19 -2.74297 0.00001 -0.00629 0.00693 0.00064 -2.74233 D20 -0.00565 0.00003 0.00038 0.00011 0.00048 -0.00517 D21 3.12879 0.00000 -0.00025 0.00025 -0.00000 3.12879 D22 -0.00173 -0.00002 -0.00049 0.00022 -0.00027 -0.00199 D23 -3.13603 0.00001 0.00015 0.00008 0.00023 -3.13581 D24 0.00867 0.00000 0.00039 -0.00046 -0.00008 0.00859 D25 -3.13991 0.00003 -0.00014 0.00098 0.00084 -3.13906 D26 -0.00713 -0.00005 -0.00187 0.00042 -0.00145 -0.00858 D27 3.13650 -0.00006 -0.00112 0.00055 -0.00056 3.13594 D28 0.01463 0.00000 0.00054 -0.00058 -0.00004 0.01459 D29 -3.13896 0.00001 0.00065 -0.00030 0.00035 -3.13861 D30 0.90931 0.00009 0.00026 0.00279 0.00305 0.91235 D31 3.03386 0.00000 0.00105 0.00255 0.00361 3.03747 D32 -1.13600 0.00012 0.00071 0.00269 0.00340 -1.13260 D33 3.03520 0.00003 0.00129 0.00100 0.00230 3.03750 D34 -1.12343 -0.00006 0.00209 0.00077 0.00286 -1.12057 D35 0.98989 0.00006 0.00174 0.00091 0.00265 0.99254 D36 -1.14883 0.00002 0.00057 0.00193 0.00250 -1.14633 D37 0.97572 -0.00007 0.00137 0.00170 0.00307 0.97879 D38 3.08905 0.00005 0.00103 0.00183 0.00286 3.09191 D39 -1.03353 0.00005 0.00205 -0.00049 0.00157 -1.03197 D40 1.08598 0.00008 0.00353 -0.00175 0.00178 1.08776 D41 -3.13165 0.00006 0.00300 -0.00105 0.00195 -3.12970 D42 3.13260 -0.00009 0.00055 0.00023 0.00078 3.13338 D43 -1.03107 -0.00006 0.00202 -0.00103 0.00099 -1.03008 D44 1.03448 -0.00007 0.00150 -0.00033 0.00117 1.03565 D45 1.03667 0.00003 0.00132 0.00004 0.00137 1.03804 D46 -3.12700 0.00006 0.00280 -0.00122 0.00158 -3.12542 D47 -1.06145 0.00004 0.00227 -0.00052 0.00176 -1.05969 D48 -0.04234 -0.00003 -0.00133 0.00358 0.00224 -0.04010 D49 -3.14156 0.00000 -0.00158 0.00416 0.00258 -3.13898 D50 2.03242 0.00012 -0.00073 0.00308 0.00235 2.03477 D51 -1.06679 0.00014 -0.00097 0.00366 0.00269 -1.06410 D52 -2.14820 0.00006 -0.00091 0.00315 0.00224 -2.14596 D53 1.03577 0.00009 -0.00116 0.00373 0.00258 1.03834 D54 1.00284 -0.00002 0.00153 -0.00147 0.00006 1.00290 D55 3.10062 -0.00003 0.00181 -0.00184 -0.00003 3.10059 D56 -1.08612 -0.00001 0.00172 -0.00149 0.00023 -1.08589 D57 -1.11748 0.00002 0.00035 -0.00106 -0.00071 -1.11819 D58 0.98030 0.00001 0.00063 -0.00142 -0.00079 0.97951 D59 3.07675 0.00003 0.00053 -0.00107 -0.00054 3.07621 D60 3.08856 -0.00001 0.00093 -0.00142 -0.00049 3.08807 D61 -1.09684 -0.00001 0.00121 -0.00179 -0.00058 -1.09742 D62 0.99961 0.00000 0.00111 -0.00143 -0.00032 0.99928 D63 2.34601 0.00001 0.00226 -0.00492 -0.00266 2.34335 D64 -0.79782 0.00001 0.00143 -0.00507 -0.00364 -0.80146 D65 -1.80289 -0.00005 0.00258 -0.00498 -0.00240 -1.80529 D66 1.33647 -0.00004 0.00174 -0.00512 -0.00338 1.33309 D67 0.28376 -0.00001 0.00220 -0.00484 -0.00264 0.28112 D68 -2.86006 -0.00001 0.00137 -0.00499 -0.00362 -2.86369 D69 -0.01526 0.00005 0.00104 0.00046 0.00150 -0.01376 D70 3.13935 0.00005 0.00092 0.00016 0.00108 3.14043 D71 3.09909 0.00000 -0.00046 0.00067 0.00020 3.09929 D72 -0.02948 -0.00000 -0.00059 0.00037 -0.00022 -0.02970 D73 2.85284 0.00000 -0.00193 0.00253 0.00060 2.85344 D74 -0.28713 -0.00001 -0.00208 0.00263 0.00054 -0.28659 D75 -0.30240 0.00001 -0.00180 0.00284 0.00104 -0.30136 D76 2.84082 0.00000 -0.00195 0.00294 0.00098 2.84180 D77 3.13101 -0.00001 -0.00027 0.00013 -0.00014 3.13088 D78 -0.03198 -0.00001 -0.00032 0.00010 -0.00022 -0.03220 D79 -0.01219 -0.00000 -0.00012 0.00003 -0.00008 -0.01228 D80 3.10800 -0.00000 -0.00016 0.00001 -0.00016 3.10784 D81 -3.13443 0.00001 0.00024 -0.00012 0.00012 -3.13431 D82 -0.00005 -0.00000 -0.00003 0.00022 0.00019 0.00014 D83 0.00875 0.00000 0.00009 -0.00002 0.00007 0.00882 D84 -3.14006 -0.00001 -0.00018 0.00032 0.00014 -3.13992 D85 0.00697 -0.00000 0.00005 -0.00002 0.00003 0.00700 D86 3.13794 0.00000 0.00009 -0.00008 0.00001 3.13796 D87 -3.11344 0.00000 0.00010 0.00001 0.00011 -3.11333 D88 0.01754 0.00000 0.00014 -0.00005 0.00009 0.01763 D89 3.13977 0.00000 0.00019 -0.00015 0.00004 3.13981 D90 0.00181 0.00000 0.00004 -0.00001 0.00003 0.00185 D91 0.00871 0.00000 0.00015 -0.00009 0.00006 0.00877 D92 -3.12924 -0.00000 0.00000 0.00005 0.00005 -3.12919 D93 3.14004 -0.00000 -0.00022 0.00016 -0.00006 3.13998 D94 0.00128 0.00000 -0.00006 -0.00003 -0.00009 0.00119 D95 -0.00520 0.00000 -0.00007 0.00002 -0.00005 -0.00525 D96 3.13923 0.00000 0.00009 -0.00017 -0.00008 3.13915 D97 -0.00016 -0.00000 0.00001 -0.00001 -0.00000 -0.00016 D98 -3.13447 0.00001 0.00027 -0.00035 -0.00007 -3.13454 D99 3.13858 -0.00000 -0.00015 0.00019 0.00003 3.13861 D100 0.00426 0.00000 0.00011 -0.00015 -0.00004 0.00422 D101 -3.10076 -0.00001 0.00030 -0.00053 -0.00022 -3.10098 D102 0.03064 0.00001 -0.00009 -0.00004 -0.00013 0.03051 D103 0.00061 -0.00003 0.00053 -0.00107 -0.00054 0.00007 D104 3.13201 -0.00002 0.00014 -0.00058 -0.00045 3.13156 D105 -0.03178 0.00004 -0.00032 0.00063 0.00032 -0.03146 D106 3.09894 -0.00000 -0.00069 0.00085 0.00016 3.09911 D107 -3.13220 0.00006 -0.00055 0.00120 0.00064 -3.13156 D108 -0.00148 0.00002 -0.00092 0.00141 0.00049 -0.00099 D109 3.14025 0.00001 -0.00016 0.00034 0.00018 3.14043 D110 0.00075 0.00002 0.00017 0.00011 0.00028 0.00103 D111 0.00894 -0.00000 0.00024 -0.00015 0.00009 0.00903 D112 -3.13055 0.00001 0.00058 -0.00039 0.00019 -3.13036 D113 -3.14077 0.00001 -0.00018 0.00035 0.00017 -3.14060 D114 -0.00051 0.00000 0.00009 -0.00007 0.00002 -0.00049 D115 -0.00128 0.00000 -0.00051 0.00059 0.00007 -0.00121 D116 3.13898 -0.00001 -0.00024 0.00016 -0.00008 3.13890 D117 0.00042 -0.00001 0.00014 -0.00027 -0.00013 0.00029 D118 3.14142 -0.00002 0.00031 -0.00047 -0.00016 3.14127 D119 -3.13982 -0.00000 -0.00014 0.00016 0.00002 -3.13980 D120 0.00118 -0.00001 0.00004 -0.00005 -0.00001 0.00118 D121 3.13187 -0.00004 0.00023 -0.00053 -0.00030 3.13157 D122 0.00097 -0.00000 0.00059 -0.00075 -0.00015 0.00081 D123 -0.00914 -0.00003 0.00006 -0.00034 -0.00028 -0.00942 D124 -3.14005 0.00000 0.00042 -0.00055 -0.00013 -3.14018 Item Value Threshold Converged? Maximum Force 0.000324 0.000002 NO RMS Force 0.000067 0.000001 NO Maximum Displacement 0.026289 0.000006 NO RMS Displacement 0.005589 0.000004 NO Predicted change in Energy=-2.266823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997802 7.967445 6.692131 2 9 0 -2.039049 10.788657 2.824782 3 9 0 2.438206 9.512128 0.032950 4 8 0 1.049511 8.400040 4.481002 5 7 0 1.090583 11.140075 5.107562 6 7 0 2.084651 10.848989 5.971773 7 7 0 2.754242 12.423515 4.489295 8 7 0 -0.525422 7.363933 6.473955 9 7 0 3.816044 4.289401 11.928009 10 6 0 3.055336 11.645919 5.561239 11 6 0 1.509217 12.070157 4.228977 12 6 0 -0.146863 10.403196 5.134490 13 6 0 -0.088248 9.168499 4.191956 14 6 0 -1.386867 8.315531 4.364483 15 6 0 -1.370129 7.092667 3.440126 16 6 0 -1.515127 7.867843 5.792111 17 6 0 -2.203161 7.287011 8.052183 18 6 0 -0.886769 7.036169 7.760494 19 6 0 3.019531 4.759774 11.223287 20 6 0 0.114435 6.459255 8.664228 21 6 0 -0.090422 6.426013 10.051380 22 6 0 0.857073 5.866975 10.894252 23 6 0 2.038538 5.335423 10.357098 24 6 0 2.258965 5.372536 8.973433 25 6 0 1.302303 5.930653 8.138948 26 6 0 0.047595 9.650648 2.756597 27 6 0 1.188267 9.341252 2.016289 28 6 0 1.328065 9.824727 0.723085 29 6 0 0.363409 10.620485 0.120789 30 6 0 -0.779879 10.936229 0.849145 31 6 0 -0.916987 10.450790 2.140438 32 1 0 4.014789 11.670982 6.059442 33 1 0 0.881056 12.453509 3.437461 34 1 0 0.882171 7.974254 5.344037 35 1 0 -2.245783 8.946063 4.118753 36 1 0 -2.742021 7.089142 8.968080 37 1 0 -0.989292 6.858408 10.480025 38 1 0 0.696135 5.846328 11.967229 39 1 0 3.175659 4.962073 8.562450 40 1 0 1.464972 5.956001 7.066795 41 1 0 1.964406 8.731005 2.461269 42 1 0 0.508574 10.982183 -0.891407 43 1 0 -1.566553 11.554444 0.429453 44 1 0 -0.966801 11.065681 4.853410 45 1 0 -0.295190 10.077327 6.165417 46 1 0 -0.485352 6.484849 3.641772 47 1 0 -2.261465 6.479287 3.596187 48 1 0 -1.343910 7.405546 2.393095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882093 0.000000 3 F 8.733895 5.428598 0.000000 4 O 4.632167 4.241198 4.790656 0.000000 5 N 5.412147 3.889625 5.497090 2.811059 0.000000 6 N 5.886726 5.187687 6.097690 3.048157 1.348986 7 N 7.602307 5.330948 5.332454 4.369729 2.190260 8 N 2.554308 5.228409 7.408400 2.743318 4.328712 9 N 9.347241 12.625022 13.063987 8.944773 10.043822 10 C 7.172905 5.846012 5.957843 3.965599 2.078931 11 C 6.573628 4.025444 5.001318 3.707371 1.346187 12 C 4.060417 3.010598 5.788117 2.423013 1.440481 13 C 4.019815 2.880921 4.878359 1.403058 2.472871 14 C 2.852056 2.985360 5.901289 2.440626 3.829879 15 C 3.740333 3.806106 5.653853 2.940630 5.021649 16 C 1.737320 4.196509 7.176382 2.929097 4.238613 17 C 1.715863 6.293979 9.528984 4.957020 5.862222 18 C 2.542662 6.306359 8.769309 4.045293 5.271623 19 C 8.187113 11.509628 12.171543 7.911442 9.046058 20 C 3.981184 7.581579 9.445577 4.705358 5.959262 21 C 4.702491 8.663344 10.783646 6.018749 6.932423 22 C 6.076994 9.885688 11.565250 6.898060 7.832362 23 C 6.761970 10.153830 11.144175 6.700638 7.883541 24 C 6.290588 9.252740 9.853963 5.550720 7.040922 25 C 4.973198 7.937581 8.934453 4.420673 6.030937 26 C 5.253193 2.377771 3.626633 2.354024 2.972079 27 C 6.424486 3.628252 2.350571 2.641958 3.577887 28 C 7.602114 4.084575 1.344030 4.028557 4.583686 29 C 7.843399 3.621004 2.353924 4.940908 5.066228 30 C 6.919057 2.347431 3.612521 4.792631 4.655567 31 C 5.587012 1.357021 4.071844 3.681159 3.648188 32 H 7.955685 6.920295 6.592790 4.688647 3.120724 33 H 6.764849 3.416742 4.761002 4.189029 2.135006 34 H 4.107504 4.775043 5.744036 0.976794 3.181474 35 H 2.854032 2.261029 6.241312 3.359811 4.113730 36 H 2.452913 7.205600 10.608589 6.018973 6.782514 37 H 4.428568 8.669002 11.310675 6.520861 7.177876 38 H 6.780189 10.746728 12.605551 7.917696 8.673774 39 H 7.116318 9.698613 9.695319 5.744418 7.379126 40 H 4.909443 7.323073 7.941550 3.582215 5.554582 41 H 6.565571 4.515942 2.594489 2.241850 3.683755 42 H 8.882194 4.509756 2.595955 5.985220 6.029204 43 H 7.357729 2.558766 4.512912 5.762735 5.395997 44 H 4.135810 2.311231 6.102822 3.363011 2.074357 45 H 3.468882 3.834954 6.737808 2.731074 2.041778 46 H 4.220803 4.648033 5.543935 2.593852 5.128668 47 H 3.513072 4.383515 6.631870 3.928709 5.936618 48 H 4.640345 3.480663 4.930758 3.328189 5.219368 6 7 8 9 10 6 N 0.000000 7 N 2.263897 0.000000 8 N 4.382954 6.347791 0.000000 9 N 9.027882 11.073649 7.618909 0.000000 10 C 1.321312 1.358079 5.655995 9.758729 0.000000 11 C 2.204475 1.320120 5.597162 11.186452 2.084558 12 C 2.424753 3.593658 3.342842 9.961678 3.461293 13 C 3.273115 4.331662 2.941954 9.944626 4.230208 14 C 4.588380 5.834372 2.469311 10.024317 5.679514 15 C 5.696902 6.821227 3.160891 10.334353 6.694472 16 C 4.677384 6.378009 1.303209 8.881209 5.934332 17 C 5.949885 7.978327 2.304675 7.761348 7.270259 18 C 5.154266 7.278819 1.375930 6.857797 6.451876 19 C 8.095118 10.205389 6.473368 1.162891 8.915103 20 C 5.513695 7.744098 2.454619 5.390959 6.721526 21 C 6.398191 8.660193 3.723827 4.831907 7.569979 22 C 7.110430 9.360073 4.867361 3.508974 8.165144 23 C 7.045041 9.229540 5.076174 2.592576 7.991026 24 C 6.247551 8.370729 4.238616 3.511010 7.185583 25 C 5.431275 7.588502 2.857809 4.834210 6.510144 26 C 3.990360 4.244641 4.401836 11.272044 4.570955 27 C 4.326965 4.250691 5.168878 11.431036 4.622132 28 C 5.400950 4.792913 6.524066 12.742849 5.450499 29 C 6.103188 5.296305 7.194295 13.835237 6.156012 30 C 5.869792 5.287033 6.668173 13.712916 6.116891 31 C 4.883392 4.784004 5.334920 12.496433 5.376761 32 H 2.099712 2.149569 6.271843 9.432249 1.081381 33 H 3.232006 2.148507 6.091162 12.139037 3.144857 34 H 3.178697 4.902159 1.905393 8.095334 4.272112 35 H 5.080106 6.101658 3.318095 10.927705 6.121426 36 H 6.812567 8.872652 3.348056 7.720618 8.122815 37 H 6.760045 8.992960 4.064398 5.638059 7.967041 38 H 7.930957 10.169302 5.828497 3.487032 8.957555 39 H 6.523625 8.511246 4.881470 3.491356 7.327724 40 H 5.052169 7.080570 2.509064 5.651238 6.096813 41 H 4.101702 4.286183 4.916277 10.619584 4.392797 42 H 7.043082 6.006032 8.271000 14.834761 6.968729 43 H 6.674300 5.992234 7.428347 14.627713 6.906914 44 H 3.257154 3.977745 4.064962 10.901538 4.124959 45 H 2.509304 4.196787 2.740567 9.143839 3.748538 46 H 5.574903 6.817699 2.965747 9.590814 6.546561 47 H 6.605031 7.828717 3.475341 10.542816 7.669673 48 H 6.034838 6.809473 4.162340 11.280518 6.882679 11 12 13 14 15 11 C 0.000000 12 C 2.518195 0.000000 13 C 3.312534 1.554440 0.000000 14 C 4.743720 2.547326 1.563244 0.000000 15 C 5.804164 3.914953 2.552948 1.533007 0.000000 16 C 5.408280 2.955103 2.507626 1.501665 2.480676 17 C 7.160806 4.738345 4.786878 3.914502 4.690712 18 C 6.599499 4.333616 4.233075 3.663298 4.347690 19 C 10.229522 8.885253 8.861983 8.893984 9.235210 20 C 7.286912 5.299245 5.232810 4.918077 5.467759 21 C 8.265324 6.324317 6.469473 6.131219 6.766887 22 C 9.128562 7.400004 7.530900 7.325884 7.875706 23 C 9.120892 7.598285 7.564698 7.518369 7.908945 24 C 8.241972 6.770010 6.540739 6.572346 6.837153 25 C 7.281771 5.579471 5.291127 5.212088 5.529113 26 C 3.187203 2.501702 1.520255 2.534859 3.003401 27 C 3.527877 3.554359 2.528411 3.632827 3.691726 28 C 4.167260 4.687274 3.803899 4.786263 4.703905 29 C 4.504624 5.044283 4.345879 5.136655 5.144770 30 C 4.236628 4.364518 3.844166 4.426522 4.672746 31 C 3.587591 3.091877 2.557305 3.118733 3.629258 32 H 3.128552 4.447715 5.156049 6.581021 7.537847 33 H 1.080761 2.853122 3.507151 4.808920 5.814333 34 H 4.291033 2.646239 1.922296 2.494901 3.078137 35 H 4.885912 2.749623 2.170207 1.093477 2.159255 36 H 8.083478 5.693348 5.846160 4.953138 5.695645 37 H 8.513546 6.469155 6.759305 6.299296 7.054083 38 H 9.963818 8.256029 8.491580 8.260606 8.861957 39 H 8.490046 7.238501 6.888274 7.048777 7.172296 40 H 6.740777 5.109732 4.582285 4.582888 4.741575 41 H 3.805513 3.794706 2.720307 3.876322 3.842062 42 H 5.329476 6.089028 5.430123 6.190970 6.117192 43 H 4.915558 5.047600 4.694098 5.099736 5.386111 44 H 2.744003 1.090958 2.192869 2.824682 4.236140 45 H 3.313163 1.091331 2.182508 2.745733 4.182212 46 H 5.959763 4.206688 2.768098 2.164817 1.092215 47 H 6.773204 4.715399 3.508515 2.174165 1.093193 48 H 5.767963 4.234865 2.814355 2.171702 1.093094 16 17 18 19 20 16 C 0.000000 17 C 2.432834 0.000000 18 C 2.227340 1.371455 0.000000 19 C 7.727929 6.612060 5.694919 0.000000 20 C 3.590077 2.535948 1.466962 4.228073 0.000000 21 C 4.716994 3.033442 2.500924 3.717732 1.402591 22 C 5.971821 4.411223 3.772061 2.451608 2.423905 23 C 6.315124 5.207047 4.265245 1.429686 2.798388 24 C 5.530926 4.942114 3.759594 2.452709 2.423959 25 C 4.147079 3.759722 2.481417 3.719271 1.402273 26 C 3.851602 6.220603 5.722544 10.219486 6.714876 27 C 4.871972 7.221752 6.528022 10.445682 7.324897 28 C 6.132550 8.522045 7.887121 11.780028 8.709826 29 C 6.577981 8.978104 8.530848 12.832318 9.506218 30 C 5.864171 8.199164 7.936538 12.657288 9.050891 31 C 4.512660 6.827332 6.576137 11.418493 7.717255 32 H 6.716793 7.864676 6.957036 8.684505 7.011403 33 H 5.684576 7.582925 7.152719 11.152835 7.989861 34 H 2.441133 4.162407 3.138219 7.033262 3.729384 35 H 2.120506 4.269209 4.330922 9.783811 5.693522 36 H 3.492623 1.080920 2.214278 6.611157 2.940820 37 H 4.824106 2.748016 2.727262 4.585561 2.162095 38 H 6.863547 5.080262 4.649508 2.670622 3.409379 39 H 6.174282 5.881957 4.631235 2.673080 3.409253 40 H 3.763104 4.024646 2.679304 4.596089 2.151512 41 H 4.893538 7.121240 6.251676 9.677650 6.860025 42 H 7.646169 10.049657 9.611109 13.848794 10.579338 43 H 6.507824 8.759125 8.638349 13.553840 9.828438 44 H 3.377572 5.102851 4.969357 9.809722 6.075407 45 H 2.551357 3.871189 3.484663 8.052689 4.416140 46 H 2.756277 4.800630 4.174800 8.528743 5.058208 47 H 2.703181 4.528986 4.420561 9.434951 5.597352 48 H 3.434581 5.725176 5.399481 10.198629 6.507638 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.411498 1.402476 0.000000 24 C 2.791309 2.428851 1.401604 0.000000 25 C 2.417118 2.791771 2.411748 1.386745 0.000000 26 C 7.976915 9.010708 8.963963 7.863933 6.662008 27 C 8.642705 9.539314 9.291863 8.080777 7.009432 28 C 10.028981 10.924207 10.652363 9.421084 8.376128 29 C 10.789634 11.785885 11.641305 10.464388 9.336323 30 C 10.271248 11.370186 11.389191 10.305014 9.084740 31 C 8.914317 10.039318 10.120059 9.086537 7.831922 32 H 7.765181 8.187372 7.906625 7.158540 6.680817 33 H 9.001022 9.949208 9.994413 9.093173 8.051651 34 H 5.049957 5.936846 5.781989 4.673009 3.487742 35 H 6.796491 8.063243 8.385051 7.525342 6.151714 36 H 2.940111 4.261140 5.278129 5.287403 4.287903 37 H 1.085666 2.136256 3.391511 3.876701 3.404817 38 H 2.150624 1.085176 2.157682 3.410239 3.876891 39 H 3.876509 3.410571 2.157127 1.085226 2.151038 40 H 3.398221 3.876453 3.397085 2.146188 1.084719 41 H 8.194211 8.974634 8.595323 7.333100 6.365249 42 H 11.868533 12.852571 12.678942 11.482469 10.377634 43 H 11.002784 12.154559 12.256877 11.218297 9.964622 44 H 7.022354 8.175869 8.494616 7.732532 6.504776 45 H 5.336172 6.435578 6.745526 6.045140 4.862275 46 H 6.422033 7.401509 7.265453 6.098781 4.871081 47 H 6.810711 7.960023 8.093724 7.111537 5.799838 48 H 7.821768 8.915223 8.896725 7.772689 6.495582 26 27 28 29 30 26 C 0.000000 27 C 1.394603 0.000000 28 C 2.409374 1.387685 0.000000 29 C 2.826272 2.430998 1.388004 0.000000 30 C 2.444546 2.789225 2.386369 1.391870 0.000000 31 C 1.396530 2.382978 2.727839 2.397331 1.386322 32 H 5.543390 5.455635 6.253307 7.050087 7.118701 33 H 3.002377 3.435149 3.805017 3.824690 3.429318 34 H 3.194004 3.610580 4.997627 5.878263 5.633805 35 H 2.758893 4.045891 5.007495 5.059179 4.098778 36 H 7.275010 8.297382 9.593173 10.019413 9.196042 37 H 8.277866 9.085213 10.457872 11.103910 10.460704 38 H 9.986450 10.558309 11.943943 12.776597 12.316554 39 H 8.091690 8.122756 9.408223 10.544574 10.527673 40 H 5.851255 6.086387 7.431585 8.439068 8.276546 41 H 2.146423 1.082959 2.149987 3.407518 3.872087 42 H 3.910681 3.407248 2.148920 1.084638 2.166043 43 H 3.412553 3.873668 3.384813 2.166173 1.084983 44 H 2.725424 3.958185 4.885280 4.936128 4.010715 45 H 3.452478 4.467405 5.684870 6.104613 5.406975 46 H 3.330142 3.688121 4.791869 5.497382 5.263107 47 H 4.011758 4.752639 5.686073 6.009816 5.441110 48 H 2.666253 3.209496 3.972509 4.291171 3.894565 31 32 33 34 35 31 C 0.000000 32 H 6.416376 0.000000 33 H 2.987660 4.160219 0.000000 34 H 4.430942 4.898051 4.868137 0.000000 35 H 2.818445 7.098326 4.747996 3.497117 0.000000 36 H 7.826117 8.666482 8.514156 5.201141 5.216356 37 H 9.080702 8.230629 9.187005 5.579055 6.811964 38 H 10.971283 8.935435 10.791013 6.959119 8.936543 39 H 9.387119 7.209622 9.362283 4.969055 8.062919 40 H 7.081374 6.338560 7.465296 2.716781 5.603671 41 H 3.370908 5.078818 3.997954 3.170845 4.529812 42 H 3.392151 7.815517 4.587226 6.933108 6.069100 43 H 2.137162 7.928540 3.980857 6.554933 4.569020 44 H 2.782227 5.161119 2.710268 3.635427 2.582304 45 H 4.089811 4.596400 3.804148 2.546322 3.045227 46 H 4.262511 7.279586 6.126477 2.643133 3.063364 47 H 4.438431 8.509565 6.752182 3.895171 2.521568 48 H 3.085387 7.768637 5.614544 3.739910 2.482834 36 37 38 39 40 36 H 0.000000 37 H 2.326214 0.000000 38 H 4.728678 2.465106 0.000000 39 H 6.301420 4.961855 4.303774 0.000000 40 H 4.753701 4.299754 4.961591 2.480187 0.000000 41 H 8.196631 8.748223 10.014646 7.272990 5.400089 42 H 11.087453 12.188462 13.847625 11.520872 9.460983 43 H 9.707151 11.108555 13.069913 11.493197 9.197121 44 H 5.991225 7.025699 8.978497 8.256572 6.076300 45 H 4.771912 5.427620 7.248800 6.630112 4.571212 46 H 5.816122 6.866964 8.433080 6.319408 3.976711 47 H 5.427714 7.010662 8.900695 7.518512 5.119109 48 H 6.729432 8.113172 9.912466 8.028575 5.642205 41 42 43 44 45 41 H 0.000000 42 H 4.292749 0.000000 43 H 4.956588 2.525531 0.000000 44 H 4.445788 5.931832 4.491101 0.000000 45 H 4.543024 7.159858 6.058013 1.774617 0.000000 46 H 3.527056 6.462478 6.098261 4.762759 4.394410 47 H 4.921002 6.934529 6.022320 4.928669 4.838706 48 H 3.564611 5.197306 4.595521 4.426279 4.740110 46 47 48 46 H 0.000000 47 H 1.776706 0.000000 48 H 1.773133 1.774062 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333911 0.0738564 0.0660835 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9922862717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9379243183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.005301 0.001294 -0.001430 Rot= 1.000000 -0.000038 -0.000044 0.000127 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1450 572. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3116 1516. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413166 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000046973 0.000053224 0.000035717 2 9 -0.000001125 -0.000005415 0.000027525 3 9 -0.000050092 0.000018645 0.000038737 4 8 -0.000092559 -0.000069094 0.000019332 5 7 0.000013434 -0.000070767 0.000004477 6 7 -0.000025106 0.000050805 -0.000054997 7 7 -0.000069106 -0.000035555 0.000021125 8 7 0.000145339 0.000067454 -0.000076169 9 7 0.000008255 0.000024583 0.000040443 10 6 0.000076675 0.000003673 0.000046400 11 6 0.000006307 0.000074877 -0.000026245 12 6 -0.000013681 0.000067922 0.000029464 13 6 0.000049854 -0.000110797 0.000110010 14 6 -0.000013125 0.000025843 -0.000052381 15 6 0.000039348 0.000013602 -0.000029697 16 6 0.000008867 0.000008491 -0.000040482 17 6 -0.000006488 -0.000049273 0.000026005 18 6 -0.000032000 0.000061933 0.000004314 19 6 -0.000035837 -0.000036284 -0.000102607 20 6 -0.000038758 0.000027175 0.000008313 21 6 -0.000006681 -0.000019676 0.000081169 22 6 -0.000079409 0.000045976 0.000015729 23 6 0.000039157 0.000005014 0.000035317 24 6 0.000009459 0.000008209 -0.000055309 25 6 0.000099409 -0.000035141 -0.000010895 26 6 0.000023864 -0.000009104 0.000008583 27 6 -0.000013894 -0.000007175 0.000000132 28 6 0.000101692 -0.000040381 -0.000065488 29 6 -0.000046544 0.000031867 0.000031582 30 6 0.000014206 0.000013798 -0.000024322 31 6 0.000020063 -0.000026761 -0.000022001 32 1 0.000000989 -0.000001004 0.000009103 33 1 -0.000019806 -0.000023834 0.000009959 34 1 -0.000148058 0.000033539 -0.000065902 35 1 -0.000004886 -0.000030361 -0.000007436 36 1 -0.000010231 -0.000012837 -0.000000526 37 1 0.000007766 -0.000012020 0.000010890 38 1 -0.000018523 0.000005769 0.000006833 39 1 0.000010955 -0.000003267 -0.000016677 40 1 0.000008187 -0.000014818 0.000002900 41 1 -0.000000301 0.000000958 0.000011899 42 1 0.000004542 -0.000000488 -0.000007370 43 1 -0.000000816 -0.000002063 0.000001205 44 1 -0.000008062 -0.000053567 0.000027127 45 1 -0.000039363 -0.000013236 0.000006815 46 1 0.000017388 0.000010630 0.000015624 47 1 0.000018521 0.000022216 -0.000002556 48 1 0.000003205 0.000006711 -0.000025669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148058 RMS 0.000041778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358914 RMS 0.000056919 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.77D-06 DEPred=-2.27D-06 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 2.1213D-01 4.5650D-02 Trust test= 7.79D-01 RLast= 1.52D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00331 0.00487 0.00811 0.00958 Eigenvalues --- 0.01145 0.01193 0.01309 0.01560 0.01666 Eigenvalues --- 0.01701 0.01780 0.01802 0.01881 0.02014 Eigenvalues --- 0.02066 0.02072 0.02127 0.02135 0.02169 Eigenvalues --- 0.02171 0.02177 0.02187 0.02200 0.02202 Eigenvalues --- 0.02205 0.02217 0.02227 0.02231 0.02243 Eigenvalues --- 0.02246 0.02281 0.02371 0.02438 0.02471 Eigenvalues --- 0.02528 0.02641 0.03236 0.04534 0.04665 Eigenvalues --- 0.05033 0.05474 0.05532 0.05607 0.05655 Eigenvalues --- 0.05929 0.06778 0.08095 0.09419 0.12581 Eigenvalues --- 0.15727 0.15925 0.15992 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16046 0.16730 0.17855 Eigenvalues --- 0.19022 0.19482 0.21533 0.21995 0.22390 Eigenvalues --- 0.22427 0.22939 0.23207 0.23526 0.23706 Eigenvalues --- 0.23956 0.24375 0.24590 0.24953 0.24984 Eigenvalues --- 0.24994 0.24996 0.25043 0.25171 0.25595 Eigenvalues --- 0.26419 0.27741 0.29138 0.29874 0.30066 Eigenvalues --- 0.30649 0.31882 0.33242 0.34437 0.34443 Eigenvalues --- 0.34538 0.34583 0.34717 0.34963 0.35285 Eigenvalues --- 0.35357 0.35362 0.35391 0.35427 0.35438 Eigenvalues --- 0.35643 0.35882 0.35901 0.35960 0.36165 Eigenvalues --- 0.39509 0.40760 0.41084 0.41617 0.42316 Eigenvalues --- 0.42985 0.43272 0.44467 0.45345 0.46403 Eigenvalues --- 0.46556 0.46697 0.46847 0.46867 0.47477 Eigenvalues --- 0.47770 0.47856 0.48394 0.49700 0.52068 Eigenvalues --- 0.52332 0.53434 0.54185 0.56164 0.59307 Eigenvalues --- 0.63297 0.64200 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.79056379D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48330 -0.25772 -0.13221 -1.43590 0.37434 RFO-DIIS coefs: 0.32909 0.27442 0.36468 Iteration 1 RMS(Cart)= 0.00261502 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28306 -0.00001 -0.00014 0.00003 -0.00011 3.28295 R2 3.24251 0.00002 0.00002 0.00004 0.00006 3.24257 R3 2.56440 0.00001 0.00006 0.00003 0.00009 2.56449 R4 2.53985 -0.00007 0.00001 -0.00014 -0.00013 2.53972 R5 2.65139 -0.00019 -0.00002 -0.00034 -0.00036 2.65104 R6 1.84587 -0.00005 -0.00011 -0.00006 -0.00017 1.84570 R7 2.54921 -0.00001 0.00002 -0.00009 -0.00006 2.54915 R8 2.54392 0.00000 -0.00006 0.00011 0.00005 2.54398 R9 2.72212 -0.00001 -0.00012 0.00006 -0.00006 2.72205 R10 2.49692 0.00000 0.00005 -0.00002 0.00003 2.49695 R11 2.56640 0.00002 -0.00007 0.00004 -0.00003 2.56637 R12 2.49466 -0.00001 0.00008 -0.00014 -0.00006 2.49461 R13 2.46271 0.00003 -0.00000 0.00008 0.00008 2.46279 R14 2.60013 0.00004 -0.00005 0.00011 0.00007 2.60020 R15 2.19755 0.00002 -0.00003 0.00002 -0.00001 2.19753 R16 2.04351 0.00001 0.00003 -0.00002 0.00001 2.04352 R17 2.04234 -0.00001 0.00004 -0.00004 0.00000 2.04234 R18 2.93747 0.00003 -0.00015 0.00031 0.00016 2.93762 R19 2.06161 -0.00003 0.00005 -0.00006 -0.00001 2.06160 R20 2.06232 0.00002 0.00008 -0.00005 0.00003 2.06235 R21 2.95410 -0.00029 -0.00016 -0.00018 -0.00035 2.95376 R22 2.87287 -0.00001 0.00012 -0.00018 -0.00005 2.87281 R23 2.89696 -0.00002 0.00003 -0.00004 -0.00002 2.89695 R24 2.83774 -0.00008 -0.00012 0.00019 0.00007 2.83780 R25 2.06637 -0.00001 0.00005 -0.00005 0.00000 2.06637 R26 2.06399 0.00001 0.00000 -0.00000 0.00000 2.06399 R27 2.06584 -0.00003 0.00002 -0.00006 -0.00004 2.06580 R28 2.06565 0.00003 -0.00002 0.00007 0.00005 2.06570 R29 2.59168 0.00001 0.00003 -0.00005 -0.00002 2.59166 R30 2.04264 0.00001 -0.00000 0.00001 0.00001 2.04265 R31 2.77216 0.00002 -0.00004 0.00008 0.00004 2.77219 R32 2.70172 -0.00005 0.00008 -0.00012 -0.00004 2.70167 R33 2.65051 0.00006 -0.00006 0.00013 0.00007 2.65058 R34 2.64991 0.00010 -0.00010 0.00021 0.00011 2.65002 R35 2.61896 -0.00006 0.00000 -0.00010 -0.00010 2.61886 R36 2.05161 -0.00001 0.00002 -0.00002 -0.00000 2.05161 R37 2.65030 0.00008 -0.00006 0.00016 0.00010 2.65040 R38 2.05068 0.00001 0.00001 0.00002 0.00003 2.05071 R39 2.64865 0.00004 -0.00005 0.00007 0.00002 2.64867 R40 2.62057 -0.00006 0.00002 -0.00010 -0.00008 2.62048 R41 2.05078 0.00002 0.00000 0.00004 0.00004 2.05082 R42 2.04982 -0.00000 0.00001 -0.00002 -0.00001 2.04981 R43 2.63542 0.00000 -0.00000 -0.00003 -0.00004 2.63538 R44 2.63906 -0.00003 0.00002 -0.00009 -0.00007 2.63899 R45 2.62234 0.00002 0.00001 0.00004 0.00006 2.62240 R46 2.04650 0.00000 -0.00002 0.00003 0.00001 2.04650 R47 2.62295 0.00004 -0.00007 0.00011 0.00005 2.62299 R48 2.63025 -0.00002 0.00004 -0.00003 0.00001 2.63026 R49 2.04967 0.00001 -0.00002 0.00002 0.00000 2.04967 R50 2.61977 0.00001 -0.00004 0.00001 -0.00003 2.61974 R51 2.05032 -0.00000 0.00001 -0.00000 0.00001 2.05033 A1 1.56345 0.00001 0.00000 0.00016 0.00016 1.56361 A2 1.85651 -0.00027 0.00043 -0.00142 -0.00098 1.85553 A3 1.91562 -0.00001 -0.00013 0.00009 -0.00004 1.91558 A4 2.10677 0.00005 0.00044 -0.00013 0.00031 2.10708 A5 2.25593 -0.00004 -0.00025 0.00009 -0.00015 2.25578 A6 1.78458 0.00004 0.00028 -0.00014 0.00013 1.78472 A7 1.78388 0.00004 0.00022 -0.00007 0.00015 1.78404 A8 1.96262 -0.00004 -0.00005 0.00011 0.00006 1.96268 A9 2.01275 -0.00006 -0.00032 0.00014 -0.00018 2.01257 A10 2.12074 0.00002 0.00016 -0.00011 0.00005 2.12080 A11 2.14967 0.00004 0.00015 -0.00003 0.00012 2.14979 A12 1.92786 -0.00002 -0.00005 -0.00002 -0.00006 1.92780 A13 2.14397 -0.00002 0.00006 -0.00009 -0.00003 2.14394 A14 2.21134 0.00004 -0.00001 0.00010 0.00009 2.21143 A15 1.94185 0.00005 -0.00025 0.00053 0.00028 1.94213 A16 1.90730 -0.00000 -0.00031 0.00026 -0.00005 1.90724 A17 1.86206 0.00002 0.00030 -0.00005 0.00025 1.86231 A18 1.93313 -0.00002 -0.00008 -0.00014 -0.00022 1.93291 A19 1.91850 -0.00003 0.00019 -0.00029 -0.00009 1.91840 A20 1.89923 -0.00001 0.00016 -0.00031 -0.00015 1.89907 A21 1.91846 0.00010 -0.00004 0.00048 0.00045 1.91891 A22 1.93057 -0.00015 -0.00002 -0.00039 -0.00041 1.93015 A23 1.87104 0.00002 0.00011 -0.00020 -0.00010 1.87094 A24 1.91257 -0.00007 0.00003 -0.00017 -0.00014 1.91243 A25 1.90069 0.00001 -0.00009 0.00034 0.00025 1.90095 A26 1.92995 0.00010 0.00001 -0.00004 -0.00003 1.92992 A27 1.93867 0.00002 0.00010 -0.00039 -0.00028 1.93839 A28 1.91617 -0.00036 0.00013 -0.00073 -0.00059 1.91557 A29 1.88924 0.00013 -0.00019 0.00039 0.00020 1.88944 A30 1.91385 0.00022 -0.00035 0.00064 0.00030 1.91415 A31 1.91033 -0.00008 0.00009 -0.00002 0.00007 1.91040 A32 1.89490 0.00006 0.00021 0.00011 0.00032 1.89522 A33 1.91924 -0.00003 -0.00007 -0.00013 -0.00020 1.91904 A34 1.93114 -0.00001 0.00003 -0.00003 -0.00000 1.93114 A35 1.92783 0.00001 0.00011 -0.00001 0.00010 1.92794 A36 1.89852 0.00002 -0.00008 0.00012 0.00004 1.89857 A37 1.89304 0.00001 -0.00005 0.00004 -0.00001 1.89303 A38 1.89326 0.00000 0.00005 0.00002 0.00007 1.89333 A39 1.98149 0.00002 0.00006 -0.00020 -0.00013 1.98136 A40 2.15114 0.00016 0.00026 0.00009 0.00036 2.15150 A41 2.15055 -0.00019 -0.00035 0.00011 -0.00022 2.15033 A42 1.92673 -0.00002 -0.00004 -0.00010 -0.00014 1.92660 A43 2.10987 0.00000 -0.00006 0.00009 0.00003 2.10990 A44 2.24623 0.00001 0.00009 0.00003 0.00011 2.24634 A45 1.99037 0.00003 0.00003 0.00002 0.00004 1.99042 A46 2.08343 -0.00001 -0.00005 0.00004 -0.00002 2.08342 A47 2.20931 -0.00001 0.00003 -0.00006 -0.00003 2.20928 A48 2.11638 0.00000 0.00005 -0.00002 0.00003 2.11641 A49 2.08935 -0.00002 -0.00001 -0.00002 -0.00004 2.08932 A50 2.07746 0.00002 -0.00003 0.00004 0.00001 2.07746 A51 2.10737 -0.00002 0.00003 -0.00004 -0.00002 2.10735 A52 2.09666 0.00002 -0.00004 0.00011 0.00007 2.09673 A53 2.07896 -0.00001 0.00002 -0.00007 -0.00005 2.07891 A54 2.08965 -0.00001 0.00005 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A73 2.07668 0.00002 -0.00004 0.00007 0.00002 2.07670 A74 2.13426 -0.00002 0.00005 -0.00011 -0.00005 2.13420 A75 2.06446 0.00001 -0.00006 0.00010 0.00004 2.06450 A76 2.09800 -0.00001 0.00001 -0.00009 -0.00007 2.09793 A77 2.12073 -0.00000 0.00004 -0.00001 0.00003 2.12076 A78 2.08200 -0.00001 0.00003 -0.00006 -0.00003 2.08197 A79 2.12046 0.00001 0.00002 0.00005 0.00008 2.12054 A80 2.08072 0.00000 -0.00006 0.00001 -0.00005 2.08068 A81 2.08433 -0.00004 0.00002 -0.00012 -0.00010 2.08423 A82 2.05367 0.00002 -0.00003 0.00011 0.00008 2.05375 A83 2.14513 0.00001 0.00001 0.00000 0.00001 2.14515 A84 3.14116 -0.00007 0.00053 -0.00345 -0.00292 3.13824 A85 3.14429 -0.00005 0.00056 -0.00186 -0.00130 3.14299 D1 0.00069 -0.00004 0.00056 -0.00129 -0.00073 -0.00004 D2 3.13935 0.00003 0.00047 0.00048 0.00096 3.14030 D3 0.00733 0.00003 -0.00065 0.00136 0.00072 0.00805 D4 -3.10832 0.00002 -0.00031 0.00073 0.00042 -3.10789 D5 1.24118 -0.00003 0.00146 -0.00012 0.00134 1.24251 D6 -0.87317 0.00010 0.00146 0.00003 0.00149 -0.87169 D7 -2.97864 0.00005 0.00139 0.00043 0.00183 -2.97682 D8 0.01032 -0.00000 -0.00024 -0.00015 -0.00039 0.00993 D9 3.05547 0.00001 0.00041 0.00036 0.00076 3.05623 D10 -0.01255 0.00000 0.00027 -0.00001 0.00026 -0.01229 D11 3.13483 0.00000 -0.00035 0.00029 -0.00006 3.13476 D12 -3.04703 -0.00001 -0.00047 -0.00056 -0.00104 -3.04807 D13 0.10035 -0.00001 -0.00110 -0.00026 -0.00137 0.09898 D14 -1.57591 -0.00000 0.00048 0.00012 0.00060 -1.57531 D15 2.56718 -0.00000 0.00095 -0.00023 0.00073 2.56791 D16 0.51657 -0.00000 0.00076 0.00004 0.00080 0.51737 D17 1.44838 0.00001 0.00127 0.00073 0.00201 1.45039 D18 -0.69171 0.00001 0.00175 0.00039 0.00214 -0.68958 D19 -2.74233 0.00001 0.00156 0.00065 0.00221 -2.74012 D20 -0.00517 0.00000 0.00014 0.00027 0.00040 -0.00476 D21 3.12879 0.00000 0.00004 0.00003 0.00007 3.12886 D22 -0.00199 -0.00000 0.00002 -0.00028 -0.00025 -0.00225 D23 -3.13581 -0.00000 0.00012 -0.00003 0.00008 -3.13572 D24 0.00859 -0.00000 -0.00018 0.00016 -0.00001 0.00857 D25 -3.13906 -0.00000 0.00048 -0.00015 0.00033 -3.13874 D26 -0.00858 0.00003 -0.00031 0.00084 0.00053 -0.00806 D27 3.13594 -0.00004 -0.00023 -0.00093 -0.00116 3.13478 D28 0.01459 0.00000 -0.00020 0.00025 0.00005 0.01464 D29 -3.13861 -0.00001 0.00003 -0.00040 -0.00037 -3.13898 D30 0.91235 0.00010 0.00200 0.00041 0.00240 0.91475 D31 3.03747 -0.00007 0.00197 0.00012 0.00208 3.03955 D32 -1.13260 0.00002 0.00194 0.00017 0.00211 -1.13048 D33 3.03750 0.00011 0.00138 0.00100 0.00237 3.03987 D34 -1.12057 -0.00006 0.00135 0.00071 0.00205 -1.11852 D35 0.99254 0.00003 0.00132 0.00077 0.00208 0.99463 D36 -1.14633 0.00007 0.00165 0.00033 0.00198 -1.14435 D37 0.97879 -0.00010 0.00162 0.00004 0.00166 0.98045 D38 3.09191 -0.00001 0.00159 0.00009 0.00169 3.09360 D39 -1.03197 -0.00002 0.00062 0.00031 0.00093 -1.03104 D40 1.08776 0.00003 0.00035 0.00038 0.00072 1.08848 D41 -3.12970 -0.00003 0.00056 0.00032 0.00089 -3.12881 D42 3.13338 -0.00000 0.00066 0.00007 0.00073 3.13411 D43 -1.03008 0.00005 0.00039 0.00014 0.00053 -1.02955 D44 1.03565 -0.00000 0.00060 0.00009 0.00069 1.03634 D45 1.03804 -0.00003 0.00074 -0.00021 0.00053 1.03857 D46 -3.12542 0.00002 0.00047 -0.00015 0.00032 -3.12510 D47 -1.05969 -0.00003 0.00068 -0.00020 0.00049 -1.05920 D48 -0.04010 -0.00007 0.00025 -0.00020 0.00005 -0.04005 D49 -3.13898 -0.00007 0.00017 -0.00039 -0.00022 -3.13920 D50 2.03477 0.00006 0.00022 0.00045 0.00067 2.03544 D51 -1.06410 0.00005 0.00014 0.00025 0.00039 -1.06371 D52 -2.14596 0.00004 0.00021 0.00043 0.00064 -2.14533 D53 1.03834 0.00004 0.00013 0.00023 0.00036 1.03871 D54 1.00290 -0.00014 -0.00032 0.00015 -0.00017 1.00273 D55 3.10059 -0.00014 -0.00045 0.00020 -0.00025 3.10035 D56 -1.08589 -0.00014 -0.00029 0.00020 -0.00009 -1.08598 D57 -1.11819 0.00015 -0.00033 0.00089 0.00056 -1.11763 D58 0.97951 0.00015 -0.00045 0.00093 0.00048 0.97999 D59 3.07621 0.00015 -0.00029 0.00093 0.00064 3.07685 D60 3.08807 -0.00001 -0.00043 0.00038 -0.00005 3.08802 D61 -1.09742 -0.00001 -0.00055 0.00042 -0.00013 -1.09755 D62 0.99928 -0.00001 -0.00040 0.00042 0.00003 0.99931 D63 2.34335 -0.00000 -0.00171 -0.00145 -0.00315 2.34020 D64 -0.80146 0.00006 -0.00180 0.00050 -0.00130 -0.80276 D65 -1.80529 -0.00007 -0.00171 -0.00198 -0.00369 -1.80899 D66 1.33309 0.00000 -0.00181 -0.00004 -0.00185 1.33124 D67 0.28112 0.00001 -0.00168 -0.00156 -0.00324 0.27788 D68 -2.86369 0.00007 -0.00177 0.00038 -0.00139 -2.86508 D69 -0.01376 -0.00003 0.00062 -0.00121 -0.00059 -0.01436 D70 3.14043 -0.00001 0.00037 -0.00050 -0.00014 3.14029 D71 3.09929 -0.00001 0.00025 -0.00052 -0.00027 3.09903 D72 -0.02970 0.00001 -0.00000 0.00019 0.00019 -0.02951 D73 2.85344 0.00001 0.00074 0.00055 0.00128 2.85472 D74 -0.28659 0.00001 0.00076 0.00026 0.00102 -0.28557 D75 -0.30136 -0.00000 0.00100 -0.00020 0.00081 -0.30056 D76 2.84180 -0.00001 0.00103 -0.00048 0.00054 2.84234 D77 3.13088 -0.00000 -0.00002 -0.00016 -0.00018 3.13070 D78 -0.03220 -0.00000 -0.00003 -0.00012 -0.00015 -0.03235 D79 -0.01228 0.00000 -0.00004 0.00012 0.00008 -0.01219 D80 3.10784 0.00000 -0.00006 0.00017 0.00011 3.10794 D81 -3.13431 0.00001 0.00001 0.00022 0.00022 -3.13409 D82 0.00014 -0.00000 0.00012 -0.00009 0.00003 0.00017 D83 0.00882 -0.00000 0.00003 -0.00006 -0.00003 0.00879 D84 -3.13992 -0.00001 0.00015 -0.00037 -0.00022 -3.14014 D85 0.00700 -0.00000 0.00002 -0.00013 -0.00011 0.00689 D86 3.13796 0.00000 -0.00000 0.00005 0.00005 3.13801 D87 -3.11333 -0.00000 0.00004 -0.00018 -0.00014 -3.11347 D88 0.01763 0.00000 0.00002 0.00001 0.00003 0.01766 D89 3.13981 0.00001 -0.00002 0.00030 0.00029 3.14010 D90 0.00185 0.00000 0.00001 0.00008 0.00010 0.00194 D91 0.00877 0.00000 0.00000 0.00012 0.00012 0.00890 D92 -3.12919 -0.00000 0.00003 -0.00010 -0.00007 -3.12926 D93 3.13998 -0.00001 0.00001 -0.00024 -0.00024 3.13974 D94 0.00119 -0.00000 -0.00004 -0.00007 -0.00011 0.00108 D95 -0.00525 -0.00000 -0.00002 -0.00003 -0.00005 -0.00530 D96 3.13915 0.00000 -0.00007 0.00015 0.00008 3.13923 D97 -0.00016 -0.00000 0.00000 0.00002 0.00002 -0.00014 D98 -3.13454 0.00001 -0.00012 0.00032 0.00021 -3.13434 D99 3.13861 -0.00000 0.00005 -0.00016 -0.00011 3.13850 D100 0.00422 0.00000 -0.00007 0.00014 0.00008 0.00430 D101 -3.10098 0.00000 -0.00030 0.00016 -0.00014 -3.10112 D102 0.03051 -0.00000 -0.00021 -0.00005 -0.00025 0.03026 D103 0.00007 0.00000 -0.00022 0.00034 0.00012 0.00019 D104 3.13156 0.00000 -0.00013 0.00014 0.00000 3.13156 D105 -0.03146 0.00000 0.00006 0.00032 0.00038 -0.03108 D106 3.09911 -0.00000 0.00037 -0.00032 0.00005 3.09915 D107 -3.13156 0.00000 -0.00001 0.00013 0.00011 -3.13144 D108 -0.00099 -0.00001 0.00030 -0.00052 -0.00022 -0.00121 D109 3.14043 -0.00000 0.00006 -0.00014 -0.00008 3.14035 D110 0.00103 0.00000 0.00004 0.00003 0.00007 0.00111 D111 0.00903 -0.00000 -0.00003 0.00007 0.00004 0.00907 D112 -3.13036 0.00000 -0.00004 0.00024 0.00019 -3.13017 D113 -3.14060 -0.00000 0.00006 -0.00008 -0.00002 -3.14062 D114 -0.00049 0.00000 0.00002 0.00008 0.00011 -0.00038 D115 -0.00121 -0.00000 0.00008 -0.00025 -0.00017 -0.00138 D116 3.13890 -0.00000 0.00004 -0.00008 -0.00004 3.13886 D117 0.00029 0.00000 -0.00001 0.00009 0.00007 0.00036 D118 3.14127 0.00000 0.00001 0.00008 0.00009 3.14136 D119 -3.13980 -0.00000 0.00003 -0.00008 -0.00006 -3.13986 D120 0.00118 -0.00000 0.00005 -0.00008 -0.00004 0.00114 D121 3.13157 -0.00000 0.00012 -0.00033 -0.00021 3.13136 D122 0.00081 0.00001 -0.00018 0.00030 0.00012 0.00094 D123 -0.00942 -0.00000 0.00010 -0.00033 -0.00023 -0.00965 D124 -3.14018 0.00000 -0.00020 0.00031 0.00010 -3.14007 Item Value Threshold Converged? Maximum Force 0.000359 0.000002 NO RMS Force 0.000057 0.000001 NO Maximum Displacement 0.012381 0.000006 NO RMS Displacement 0.002615 0.000004 NO Predicted change in Energy=-1.557514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996397 7.971904 6.693671 2 9 0 -2.037505 10.789037 2.825231 3 9 0 2.439265 9.510193 0.033675 4 8 0 1.049061 8.398617 4.481349 5 7 0 1.089314 11.140861 5.107171 6 7 0 2.085211 10.850802 5.969565 7 7 0 2.749228 12.428905 4.488577 8 7 0 -0.525589 7.363194 6.473595 9 7 0 3.813525 4.286194 11.928744 10 6 0 3.053727 11.650267 5.558784 11 6 0 1.504612 12.073325 4.229484 12 6 0 -0.147003 10.402197 5.135205 13 6 0 -0.088027 9.167713 4.192276 14 6 0 -1.386658 8.314966 4.364142 15 6 0 -1.368903 7.091884 3.440109 16 6 0 -1.515082 7.867985 5.792015 17 6 0 -2.201936 7.290932 8.053601 18 6 0 -0.886257 7.037584 7.760908 19 6 0 3.018772 4.756034 11.221695 20 6 0 0.114751 6.459615 8.664218 21 6 0 -0.089331 6.426921 10.051532 22 6 0 0.857848 5.866709 10.893892 23 6 0 2.038215 5.333237 10.356085 24 6 0 2.257866 5.369758 8.972270 25 6 0 1.301554 5.929115 8.138288 26 6 0 0.048464 9.649912 2.757026 27 6 0 1.189030 9.339859 2.016864 28 6 0 1.329261 9.823312 0.723664 29 6 0 0.365121 10.619742 0.121372 30 6 0 -0.778111 10.936026 0.849588 31 6 0 -0.915643 10.450505 2.140790 32 1 0 4.013837 11.676632 6.055664 33 1 0 0.874504 12.456384 3.439373 34 1 0 0.879776 7.971931 5.343457 35 1 0 -2.245505 8.945289 4.117629 36 1 0 -2.740366 7.094890 8.970149 37 1 0 -0.987316 6.860635 10.480699 38 1 0 0.697490 5.846451 11.966978 39 1 0 3.173665 4.957744 8.560784 40 1 0 1.463547 5.953832 7.066022 41 1 0 1.964750 8.729217 2.462041 42 1 0 0.510646 10.981415 -0.890784 43 1 0 -1.564440 11.554693 0.429906 44 1 0 -0.968147 11.063588 4.855092 45 1 0 -0.294081 10.075836 6.166173 46 1 0 -0.484057 6.484488 3.642727 47 1 0 -2.260142 6.478280 3.595704 48 1 0 -1.341897 7.404407 2.392961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880630 0.000000 3 F 8.733173 5.428600 0.000000 4 O 4.630571 4.240723 4.790624 0.000000 5 N 5.408541 3.886905 5.497437 2.813037 0.000000 6 N 5.885162 5.185311 6.095686 3.049853 1.348952 7 N 7.598652 5.326228 5.334896 4.374225 2.190213 8 N 2.554184 5.228083 7.407600 2.742383 4.329641 9 N 9.346951 12.625192 13.064128 8.945276 10.046972 10 C 7.170937 5.842489 5.956871 3.968977 2.079031 11 C 6.569092 4.020935 5.004802 3.711394 1.346216 12 C 4.056376 3.009921 5.788788 2.423309 1.440448 13 C 4.018153 2.880620 4.878367 1.402869 2.473151 14 C 2.852307 2.985445 5.900780 2.439972 3.829910 15 C 3.742838 3.807105 5.652801 2.939096 5.021568 16 C 1.737261 4.196103 7.175806 2.928181 4.238350 17 C 1.715897 6.292824 9.528121 4.955495 5.859670 18 C 2.542566 6.305528 8.768297 4.043931 5.270872 19 C 8.187007 11.509287 12.170031 7.910780 9.048549 20 C 3.981120 7.580889 9.444346 4.704153 5.959566 21 C 4.702471 8.662729 10.782293 6.017512 6.932326 22 C 6.076916 9.885124 11.563744 6.896943 7.833032 23 C 6.761890 10.153374 11.142709 6.699813 7.885430 24 C 6.290506 9.252292 9.852644 5.550096 7.043447 25 C 4.973157 7.937049 8.933267 4.419886 6.032829 26 C 5.252053 2.377715 3.626582 2.353768 2.971444 27 C 6.423522 3.628237 2.350562 2.641821 3.578205 28 C 7.601317 4.084645 1.343963 4.028457 4.583519 29 C 7.842574 3.621067 2.353904 4.940706 5.064998 30 C 6.918101 2.347519 3.612510 4.792358 4.653627 31 C 5.585851 1.357070 4.071797 3.680832 3.646349 32 H 7.954587 6.916811 6.590682 4.691881 3.120822 33 H 6.759061 3.411307 4.767315 4.193049 2.135016 34 H 4.104607 4.773687 5.743871 0.976703 3.184629 35 H 2.854349 2.261187 6.240582 3.359361 4.113484 36 H 2.452969 7.204218 10.607678 6.017374 6.779302 37 H 4.428646 8.668416 11.309374 6.519541 7.176875 38 H 6.780127 10.746204 12.603988 7.916552 8.674172 39 H 7.116245 9.698291 9.694108 5.744157 7.382608 40 H 4.909416 7.322628 7.940632 3.581802 5.557196 41 H 6.564541 4.515840 2.594619 2.241738 3.684987 42 H 8.881467 4.509861 2.595899 5.985027 6.027913 43 H 7.356740 2.558828 4.512941 5.762412 5.393558 44 H 4.129490 2.310680 6.104880 3.363166 2.074286 45 H 3.465155 3.835372 6.737854 2.730518 2.041947 46 H 4.222856 4.648725 5.543100 2.591838 5.128538 47 H 3.517156 4.384726 6.630609 3.927199 5.936586 48 H 4.642793 3.482305 4.929275 3.326635 5.219081 6 7 8 9 10 6 N 0.000000 7 N 2.263770 0.000000 8 N 4.385628 6.350288 0.000000 9 N 9.032882 11.081180 7.619350 0.000000 10 C 1.321329 1.358064 5.659274 9.766436 0.000000 11 C 2.204437 1.320089 5.598490 11.191474 2.084652 12 C 2.424909 3.593582 3.342177 9.962100 3.461470 13 C 3.273302 4.332804 2.941456 9.945062 4.230962 14 C 4.589305 5.834856 2.469230 10.024774 5.680530 15 C 5.697238 6.822177 3.160194 10.333750 6.695319 16 C 4.678764 6.378502 1.303251 8.881595 5.935830 17 C 5.949412 7.976352 2.304730 7.760860 7.269794 18 C 5.155499 7.279509 1.375965 6.857766 6.453656 19 C 8.099543 10.211782 6.473348 1.162884 8.921897 20 C 5.516012 7.746539 2.454653 5.390901 6.724892 21 C 6.400141 8.661853 3.724052 4.831037 7.572776 22 C 7.113128 9.363108 4.867483 3.507844 8.169137 23 C 7.048920 9.234809 5.076174 2.592543 7.996889 24 C 6.252031 8.377142 4.238489 3.512111 7.192363 25 C 5.435115 7.593644 2.857663 4.834950 6.515792 26 C 3.988845 4.244431 4.401306 11.272336 4.569778 27 C 4.325499 4.252740 5.168131 11.431224 4.621718 28 C 5.398767 4.793746 6.523370 12.743040 5.448847 29 C 6.100284 5.294291 7.193692 13.835438 6.152725 30 C 5.866860 5.283281 6.667709 13.713172 6.113072 31 C 4.881075 4.780948 5.334494 12.496712 5.373827 32 H 2.099763 2.149631 6.275891 9.442022 1.081387 33 H 3.231963 2.148528 6.091580 12.143281 3.144955 34 H 3.183235 4.908186 1.903371 8.096761 4.278152 35 H 5.080921 6.100865 3.318390 10.928519 6.121740 36 H 6.811503 8.869716 3.348135 7.719815 8.121600 37 H 6.761079 8.992937 4.064805 5.636724 7.968429 38 H 7.933364 10.171766 5.828696 3.485045 8.961088 39 H 6.528956 8.519464 4.881294 3.493358 7.335956 40 H 5.056579 7.086803 2.508771 5.652387 6.103263 41 H 4.101020 4.290682 4.915320 10.619647 4.394113 42 H 7.039937 6.003666 8.270391 14.834935 6.965023 43 H 6.671075 5.987052 7.427923 14.627948 6.902318 44 H 3.257350 3.977098 4.063044 10.901102 4.124906 45 H 2.510032 4.196784 2.739805 9.143282 3.749077 46 H 5.574945 6.819508 2.964399 9.589566 6.547707 47 H 6.605775 7.829493 3.474767 10.542022 7.670746 48 H 6.034468 6.809882 4.161685 11.279751 6.882679 11 12 13 14 15 11 C 0.000000 12 C 2.518102 0.000000 13 C 3.313679 1.554523 0.000000 14 C 4.743716 2.547119 1.563061 0.000000 15 C 5.804736 3.914660 2.552541 1.532998 0.000000 16 C 5.407860 2.953857 2.506979 1.501700 2.480960 17 C 7.157769 4.734950 4.785472 3.914770 4.692321 18 C 6.598932 4.331447 4.231992 3.663348 4.348011 19 C 10.233594 8.885193 8.861593 8.893809 9.233687 20 C 7.287820 5.297773 5.231938 4.918049 5.467386 21 C 8.265517 6.322690 6.468602 6.131409 6.766860 22 C 9.129881 7.398841 7.530136 7.325940 7.875174 23 C 9.124076 7.597836 7.564168 7.518234 7.907719 24 C 8.246165 6.769927 6.540338 6.572035 6.835495 25 C 7.285006 5.579004 5.290601 5.211808 5.527772 26 C 3.187700 2.501974 1.520227 2.534656 3.003172 27 C 3.530881 3.554940 2.528424 3.632395 3.690805 28 C 4.169423 4.687874 3.803918 4.785855 4.703176 29 C 4.504212 5.044613 4.345802 5.136324 5.144573 30 C 4.234144 4.364606 3.844049 4.426328 4.673036 31 C 3.585224 3.091871 2.557167 3.118602 3.629602 32 H 3.128659 4.447923 5.156760 6.582355 7.538895 33 H 1.080762 2.852895 3.508374 4.808264 5.814701 34 H 4.295672 2.646476 1.921394 2.492680 3.074700 35 H 4.884722 2.749864 2.170197 1.093478 2.159299 36 H 8.079515 5.689517 5.844618 4.953423 5.697566 37 H 8.512317 6.467077 6.758372 6.299747 7.054714 38 H 9.964649 8.254763 8.490807 8.260772 8.861636 39 H 8.495728 7.239026 6.888130 7.048354 7.170133 40 H 6.745060 5.109782 4.582011 4.582442 4.739745 41 H 3.810334 3.795282 2.720273 3.875762 3.840667 42 H 5.328919 6.089379 5.430048 6.190635 6.117008 43 H 4.911706 5.047496 4.693922 5.099574 5.386670 44 H 2.743264 1.090954 2.192779 2.823315 4.235235 45 H 3.313009 1.091347 2.182525 2.746216 4.182181 46 H 5.961056 4.205893 2.767406 2.164665 1.092216 47 H 6.773447 4.715140 3.508138 2.174141 1.093173 48 H 5.768382 4.234904 2.814067 2.171791 1.093123 16 17 18 19 20 16 C 0.000000 17 C 2.433009 0.000000 18 C 2.227449 1.371446 0.000000 19 C 7.727969 6.611983 5.694890 0.000000 20 C 3.590183 2.535937 1.466981 4.228028 0.000000 21 C 4.717300 3.033371 2.500992 3.717721 1.402626 22 C 5.972023 4.411116 3.772060 2.451662 2.423876 23 C 6.315189 5.207003 4.265241 1.429663 2.798366 24 C 5.530850 4.942135 3.759595 2.452661 2.423969 25 C 4.147006 3.759808 2.481459 3.719187 1.402332 26 C 3.851116 6.219549 5.721608 10.218776 6.713963 27 C 4.871386 7.220730 6.526970 10.444536 7.323742 28 C 6.132028 8.521166 7.886166 11.778812 8.708725 29 C 6.577501 8.977250 8.529966 12.831294 9.505238 30 C 5.863752 8.198280 7.935735 12.656589 9.050077 31 C 4.512226 6.826330 6.575304 11.417945 7.716478 32 H 6.718948 7.865237 6.959853 8.693257 7.016031 33 H 5.683173 7.578752 7.151178 11.156067 7.989836 34 H 2.438720 4.159998 3.136231 7.033561 3.728245 35 H 2.120771 4.269739 4.331325 9.784183 5.693931 36 H 3.492783 1.080925 2.214332 6.611156 2.940895 37 H 4.824630 2.747956 2.727414 4.585539 2.162168 38 H 6.863836 5.080129 4.649525 2.670732 3.409367 39 H 6.174135 5.882014 4.631253 2.673036 3.409292 40 H 3.762886 4.024787 2.679359 4.595983 2.151580 41 H 4.892819 7.120076 6.250429 9.676192 6.858614 42 H 7.645705 10.048869 9.610250 13.847679 10.578349 43 H 6.507416 8.758241 8.637580 13.553240 9.827685 44 H 3.374736 5.097610 4.965801 9.808894 6.072782 45 H 2.550578 3.867555 3.482072 8.051931 4.414117 46 H 2.756177 4.801798 4.174577 8.526319 5.057130 47 H 2.703734 4.531737 4.421460 9.433388 5.597348 48 H 3.434889 5.726726 5.399724 10.196855 6.507159 21 22 23 24 25 21 C 0.000000 22 C 1.385841 0.000000 23 C 2.411503 1.402531 0.000000 24 C 2.791368 2.428918 1.401615 0.000000 25 C 2.417204 2.791795 2.411714 1.386701 0.000000 26 C 7.975993 9.009789 8.963173 7.863233 6.661272 27 C 8.641488 9.538033 9.290681 8.079715 7.008401 28 C 10.027811 10.922933 10.651146 9.419976 8.375093 29 C 10.788621 11.784790 11.640263 10.463423 9.335407 30 C 10.270454 11.369361 11.388434 10.304294 9.084014 31 C 8.913578 10.038588 10.119426 9.085939 7.831278 32 H 7.769325 8.192919 7.914250 7.167056 6.687881 33 H 9.000225 9.949570 9.996717 9.096533 8.054032 34 H 5.048979 5.936309 5.781965 4.673191 3.487416 35 H 6.797240 8.063882 8.385434 7.525445 6.151799 36 H 2.939993 4.261029 5.278170 5.287572 4.288140 37 H 1.085665 2.136176 3.391506 3.876762 3.404930 38 H 2.150574 1.085191 2.157756 3.410321 3.876931 39 H 3.876591 3.410662 2.157162 1.085248 2.151015 40 H 3.398310 3.876474 3.397042 2.146128 1.084715 41 H 8.192692 8.973032 8.593836 7.331778 6.363976 42 H 11.867504 12.851433 12.677832 11.481433 10.376676 43 H 11.002076 12.153832 12.256209 11.217639 9.963945 44 H 7.019543 8.173672 8.493295 7.731625 6.503364 45 H 5.334090 6.433896 6.744421 6.044319 4.861130 46 H 6.421208 7.400118 7.263361 6.096294 4.868975 47 H 6.811225 7.959864 8.092574 7.109760 5.798477 48 H 7.821643 8.914551 8.895293 7.770804 6.494082 26 27 28 29 30 26 C 0.000000 27 C 1.394584 0.000000 28 C 2.409372 1.387716 0.000000 29 C 2.826219 2.431011 1.388028 0.000000 30 C 2.444512 2.789252 2.386422 1.391874 0.000000 31 C 1.396496 2.382969 2.727859 2.397299 1.386307 32 H 5.541912 5.454535 6.250758 7.045989 7.114387 33 H 3.004035 3.440230 3.809849 3.826467 3.427771 34 H 3.193169 3.610138 4.997213 5.877580 5.632878 35 H 2.758628 4.045359 5.006883 5.058580 4.098337 36 H 7.273830 8.296277 9.592219 10.018457 9.195014 37 H 8.276957 9.084027 10.456755 11.102956 10.459965 38 H 9.985528 10.557002 11.942641 12.775491 12.315744 39 H 8.091163 8.121860 9.407233 10.543710 10.527058 40 H 5.850719 6.085601 7.430775 8.438330 8.275950 41 H 2.146356 1.082963 2.150080 3.407584 3.872118 42 H 3.910630 3.407246 2.148901 1.084640 2.166067 43 H 3.412498 3.873696 3.384890 2.166225 1.084986 44 H 2.726510 3.959823 4.887235 4.937885 4.012038 45 H 3.452685 4.467444 5.685061 6.104916 5.407429 46 H 3.329857 3.687247 4.791325 5.497396 5.263486 47 H 4.011520 4.751648 5.685215 6.009550 5.441421 48 H 2.666072 3.208273 3.971490 4.290968 3.895149 31 32 33 34 35 31 C 0.000000 32 H 6.413221 0.000000 33 H 2.985716 4.160337 0.000000 34 H 4.429892 4.904527 4.871949 0.000000 35 H 2.818173 7.098985 4.745765 3.495349 0.000000 36 H 7.824954 8.666363 8.508960 5.198800 5.216878 37 H 9.079999 8.233244 9.184719 5.577837 6.813038 38 H 10.970574 8.940515 10.790858 6.958586 8.937354 39 H 9.386650 7.219762 9.367209 4.969753 8.062850 40 H 7.080857 6.346278 7.468785 2.716752 5.603472 41 H 3.370860 5.079384 4.004446 3.170680 4.529228 42 H 3.392138 7.810814 4.588919 6.932461 6.068474 43 H 2.137122 7.923459 3.977233 6.553882 4.568603 44 H 2.783175 5.161140 2.709153 3.634786 2.581218 45 H 4.090285 4.597056 3.803688 2.545824 3.046757 46 H 4.262789 7.280911 6.127853 2.639130 3.063294 47 H 4.438809 8.510998 6.751902 3.891622 2.521657 48 H 3.086097 7.768602 5.615148 3.736755 2.483003 36 37 38 39 40 36 H 0.000000 37 H 2.325902 0.000000 38 H 4.728471 2.464988 0.000000 39 H 6.301646 4.961938 4.303882 0.000000 40 H 4.754009 4.299888 4.961627 2.480123 0.000000 41 H 8.195402 8.746724 10.012998 7.271875 5.399131 42 H 11.086575 12.187507 13.846473 11.519914 9.460199 43 H 9.706101 11.107911 13.069215 11.492631 9.196542 44 H 5.985400 7.022296 8.976179 8.256397 6.075439 45 H 4.767875 5.425240 7.247086 6.629804 4.570547 46 H 5.817641 6.866776 8.431862 6.316421 3.974130 47 H 5.430974 7.012092 8.900844 7.516004 5.117032 48 H 6.731338 8.113748 9.912019 8.026114 5.640229 41 42 43 44 45 41 H 0.000000 42 H 4.292813 0.000000 43 H 4.956618 2.525639 0.000000 44 H 4.447232 5.933689 4.492106 0.000000 45 H 4.542720 7.160189 6.058514 1.774529 0.000000 46 H 3.525547 6.462546 6.098887 4.761547 4.393364 47 H 4.919514 6.934267 6.022976 4.927511 4.838917 48 H 3.562837 5.197103 4.596519 4.426215 4.740420 46 47 48 46 H 0.000000 47 H 1.776718 0.000000 48 H 1.773148 1.774113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334163 0.0738390 0.0660997 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0841459226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0297799876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.002719 0.000501 0.000107 Rot= 1.000000 -0.000000 -0.000018 0.000074 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2142 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3097 1474. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413305 A.U. after 8 cycles NFock= 8 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 -0.000007849 -0.000003489 0.000005167 2 9 0.000005743 -0.000012820 -0.000007258 3 9 -0.000012257 0.000005095 0.000012492 4 8 -0.000011787 0.000007007 0.000034342 5 7 0.000035388 -0.000008128 0.000005717 6 7 -0.000008337 -0.000030187 -0.000027415 7 7 -0.000010427 -0.000004949 -0.000033764 8 7 0.000101449 0.000033037 -0.000062438 9 7 0.000066180 -0.000051054 -0.000042324 10 6 -0.000023908 0.000022145 0.000049918 11 6 0.000013573 0.000033674 -0.000013005 12 6 -0.000004179 0.000001791 0.000007642 13 6 0.000043849 0.000009698 -0.000012889 14 6 -0.000092667 -0.000015806 -0.000049722 15 6 0.000030725 -0.000005727 -0.000007857 16 6 -0.000021872 0.000048886 0.000022288 17 6 0.000004763 0.000020272 -0.000014482 18 6 -0.000001130 0.000003732 -0.000012825 19 6 -0.000138037 0.000107088 0.000099990 20 6 -0.000016372 0.000001168 -0.000009397 21 6 -0.000009311 0.000008052 0.000026753 22 6 -0.000018601 -0.000000606 0.000053801 23 6 0.000068082 -0.000047509 -0.000078942 24 6 0.000012559 -0.000004959 -0.000023830 25 6 0.000036030 -0.000005877 -0.000018452 26 6 -0.000014918 0.000027697 0.000010984 27 6 -0.000003614 0.000005691 -0.000008820 28 6 0.000048580 -0.000013782 -0.000013333 29 6 -0.000040027 0.000009543 0.000025978 30 6 0.000001092 0.000015258 -0.000027440 31 6 0.000009422 0.000002006 -0.000005252 32 1 -0.000004861 -0.000001247 0.000002624 33 1 -0.000015166 -0.000012098 0.000014439 34 1 -0.000020349 -0.000069639 0.000087811 35 1 -0.000008553 -0.000039061 0.000020576 36 1 -0.000004847 -0.000003641 -0.000003951 37 1 0.000007854 -0.000010266 0.000005388 38 1 -0.000010652 0.000002535 -0.000003127 39 1 -0.000001488 0.000002874 -0.000009805 40 1 0.000004351 -0.000004277 0.000001529 41 1 0.000002134 -0.000000875 -0.000000647 42 1 0.000000838 0.000003518 -0.000005600 43 1 0.000006205 -0.000000179 -0.000005958 44 1 0.000005506 -0.000038990 0.000019656 45 1 -0.000015101 -0.000007812 -0.000004120 46 1 0.000004236 -0.000002818 -0.000001986 47 1 0.000008466 0.000013995 -0.000004545 48 1 -0.000000715 0.000011031 0.000002090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138037 RMS 0.000031317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230359 RMS 0.000034196 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.39D-06 DEPred=-1.56D-06 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 2.1213D-01 3.4830D-02 Trust test= 8.91D-01 RLast= 1.16D-02 DXMaxT set to 1.26D-01 ITU= 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00207 0.00330 0.00345 0.00817 0.00984 Eigenvalues --- 0.01145 0.01192 0.01284 0.01602 0.01650 Eigenvalues --- 0.01700 0.01800 0.01813 0.02017 0.02061 Eigenvalues --- 0.02068 0.02127 0.02134 0.02167 0.02170 Eigenvalues --- 0.02177 0.02189 0.02197 0.02199 0.02205 Eigenvalues --- 0.02217 0.02225 0.02227 0.02241 0.02245 Eigenvalues --- 0.02255 0.02330 0.02367 0.02456 0.02517 Eigenvalues --- 0.02575 0.03031 0.03617 0.04529 0.04651 Eigenvalues --- 0.05079 0.05470 0.05600 0.05652 0.05704 Eigenvalues --- 0.05945 0.06968 0.08407 0.09396 0.12581 Eigenvalues --- 0.15654 0.15940 0.15985 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16034 0.16103 0.17329 0.17635 Eigenvalues --- 0.19094 0.19946 0.21289 0.21976 0.22244 Eigenvalues --- 0.22426 0.22945 0.23266 0.23513 0.23759 Eigenvalues --- 0.23880 0.24347 0.24648 0.24890 0.24974 Eigenvalues --- 0.24994 0.25011 0.25114 0.25283 0.25640 Eigenvalues --- 0.27060 0.27967 0.29151 0.29933 0.30649 Eigenvalues --- 0.30708 0.31864 0.33252 0.34431 0.34470 Eigenvalues --- 0.34566 0.34586 0.34882 0.34969 0.35301 Eigenvalues --- 0.35350 0.35361 0.35392 0.35427 0.35442 Eigenvalues --- 0.35645 0.35884 0.35905 0.35980 0.36207 Eigenvalues --- 0.39688 0.40266 0.41197 0.41645 0.42315 Eigenvalues --- 0.42883 0.43456 0.45341 0.45789 0.46443 Eigenvalues --- 0.46562 0.46809 0.46862 0.46881 0.47642 Eigenvalues --- 0.47770 0.47899 0.48253 0.50386 0.51812 Eigenvalues --- 0.52509 0.53411 0.54348 0.56170 0.59434 Eigenvalues --- 0.63499 0.64417 1.26294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.16495696D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79984 0.69859 -0.14461 -0.22226 -1.39085 RFO-DIIS coefs: 0.33087 0.30310 0.29847 0.32683 Iteration 1 RMS(Cart)= 0.00166655 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28295 -0.00001 -0.00011 0.00002 -0.00010 3.28285 R2 3.24257 -0.00000 0.00003 -0.00001 0.00002 3.24259 R3 2.56449 -0.00001 0.00009 -0.00005 0.00004 2.56453 R4 2.53972 -0.00002 -0.00003 -0.00001 -0.00004 2.53968 R5 2.65104 0.00003 0.00000 -0.00007 -0.00006 2.65098 R6 1.84570 0.00011 -0.00017 0.00016 -0.00001 1.84569 R7 2.54915 -0.00003 0.00003 -0.00008 -0.00005 2.54910 R8 2.54398 0.00000 -0.00003 0.00006 0.00003 2.54401 R9 2.72205 -0.00000 -0.00023 0.00021 -0.00002 2.72203 R10 2.49695 -0.00000 0.00005 -0.00003 0.00002 2.49697 R11 2.56637 0.00003 -0.00009 0.00009 -0.00001 2.56636 R12 2.49461 -0.00002 0.00005 -0.00007 -0.00002 2.49459 R13 2.46279 0.00000 -0.00006 0.00011 0.00004 2.46283 R14 2.60020 -0.00001 -0.00010 0.00011 0.00000 2.60020 R15 2.19753 0.00004 -0.00005 0.00005 0.00000 2.19753 R16 2.04352 -0.00000 0.00003 -0.00002 0.00000 2.04353 R17 2.04234 -0.00001 0.00006 -0.00006 -0.00000 2.04234 R18 2.93762 -0.00004 -0.00027 0.00027 0.00000 2.93763 R19 2.06160 -0.00003 0.00009 -0.00011 -0.00002 2.06158 R20 2.06235 0.00000 0.00013 -0.00011 0.00001 2.06236 R21 2.95376 -0.00006 -0.00028 0.00025 -0.00003 2.95373 R22 2.87281 0.00004 0.00021 -0.00016 0.00005 2.87286 R23 2.89695 -0.00001 0.00003 -0.00003 0.00000 2.89695 R24 2.83780 -0.00009 -0.00031 0.00026 -0.00004 2.83776 R25 2.06637 -0.00002 0.00009 -0.00010 -0.00002 2.06636 R26 2.06399 0.00000 0.00000 -0.00000 -0.00000 2.06399 R27 2.06580 -0.00001 0.00005 -0.00007 -0.00002 2.06577 R28 2.06570 0.00000 -0.00004 0.00005 0.00001 2.06571 R29 2.59166 0.00002 0.00007 -0.00005 0.00001 2.59167 R30 2.04265 0.00000 -0.00001 0.00001 0.00000 2.04266 R31 2.77219 0.00000 -0.00007 0.00008 0.00001 2.77221 R32 2.70167 -0.00004 0.00013 -0.00016 -0.00003 2.70164 R33 2.65058 0.00004 -0.00013 0.00017 0.00004 2.65062 R34 2.65002 0.00004 -0.00019 0.00024 0.00005 2.65007 R35 2.61886 -0.00001 0.00003 -0.00007 -0.00004 2.61882 R36 2.05161 -0.00001 0.00003 -0.00004 -0.00001 2.05160 R37 2.65040 0.00003 -0.00012 0.00017 0.00005 2.65045 R38 2.05071 -0.00000 0.00001 0.00000 0.00001 2.05072 R39 2.64867 0.00003 -0.00008 0.00010 0.00002 2.64869 R40 2.62048 -0.00001 0.00005 -0.00008 -0.00003 2.62046 R41 2.05082 0.00000 -0.00001 0.00002 0.00002 2.05084 R42 2.04981 -0.00000 0.00002 -0.00002 -0.00000 2.04981 R43 2.63538 0.00001 0.00001 -0.00002 -0.00001 2.63537 R44 2.63899 0.00001 0.00006 -0.00006 -0.00000 2.63899 R45 2.62240 0.00000 0.00001 0.00002 0.00003 2.62243 R46 2.04650 0.00000 -0.00003 0.00004 0.00000 2.04650 R47 2.62299 0.00002 -0.00010 0.00011 0.00002 2.62301 R48 2.63026 -0.00003 0.00005 -0.00005 -0.00001 2.63025 R49 2.04967 0.00001 -0.00002 0.00003 0.00000 2.04968 R50 2.61974 0.00002 -0.00006 0.00004 -0.00001 2.61973 R51 2.05033 -0.00000 0.00001 -0.00001 0.00000 2.05033 A1 1.56361 -0.00004 -0.00011 0.00013 0.00002 1.56363 A2 1.85553 0.00002 0.00098 -0.00102 -0.00004 1.85549 A3 1.91558 0.00002 -0.00015 0.00015 -0.00000 1.91558 A4 2.10708 -0.00000 0.00042 -0.00023 0.00019 2.10727 A5 2.25578 -0.00002 -0.00023 0.00011 -0.00012 2.25566 A6 1.78472 -0.00001 0.00028 -0.00024 0.00004 1.78476 A7 1.78404 -0.00001 0.00024 -0.00019 0.00005 1.78408 A8 1.96268 -0.00005 -0.00014 0.00010 -0.00003 1.96265 A9 2.01257 0.00001 -0.00032 0.00026 -0.00006 2.01251 A10 2.12080 -0.00001 0.00018 -0.00017 0.00001 2.12080 A11 2.14979 0.00000 0.00014 -0.00009 0.00005 2.14984 A12 1.92780 -0.00000 -0.00004 0.00001 -0.00003 1.92777 A13 2.14394 -0.00002 0.00009 -0.00011 -0.00002 2.14392 A14 2.21143 0.00002 -0.00005 0.00009 0.00005 2.21148 A15 1.94213 -0.00000 -0.00042 0.00052 0.00010 1.94223 A16 1.90724 0.00001 -0.00031 0.00029 -0.00003 1.90722 A17 1.86231 0.00002 0.00030 -0.00015 0.00015 1.86246 A18 1.93291 -0.00000 -0.00007 -0.00000 -0.00008 1.93283 A19 1.91840 -0.00001 0.00026 -0.00034 -0.00008 1.91832 A20 1.89907 -0.00001 0.00027 -0.00033 -0.00006 1.89901 A21 1.91891 -0.00000 -0.00021 0.00020 -0.00001 1.91890 A22 1.93015 -0.00006 -0.00020 0.00012 -0.00008 1.93007 A23 1.87094 0.00004 0.00028 -0.00016 0.00012 1.87106 A24 1.91243 -0.00002 0.00005 -0.00013 -0.00008 1.91235 A25 1.90095 -0.00000 -0.00007 0.00016 0.00009 1.90103 A26 1.92992 0.00004 0.00015 -0.00018 -0.00003 1.92989 A27 1.93839 0.00003 0.00017 -0.00024 -0.00006 1.93833 A28 1.91557 -0.00023 -0.00014 -0.00026 -0.00040 1.91518 A29 1.88944 0.00009 -0.00012 0.00030 0.00018 1.88963 A30 1.91415 0.00013 -0.00054 0.00067 0.00014 1.91429 A31 1.91040 -0.00006 0.00026 -0.00022 0.00003 1.91043 A32 1.89522 0.00003 0.00037 -0.00026 0.00011 1.89533 A33 1.91904 0.00001 -0.00008 0.00006 -0.00002 1.91902 A34 1.93114 -0.00001 0.00008 -0.00011 -0.00003 1.93111 A35 1.92794 -0.00002 0.00012 -0.00010 0.00001 1.92795 A36 1.89857 0.00000 -0.00010 0.00011 0.00001 1.89858 A37 1.89303 0.00001 -0.00009 0.00008 -0.00000 1.89303 A38 1.89333 0.00001 0.00007 -0.00004 0.00003 1.89335 A39 1.98136 0.00006 0.00020 -0.00018 0.00003 1.98139 A40 2.15150 0.00010 0.00029 -0.00004 0.00027 2.15176 A41 2.15033 -0.00017 -0.00052 0.00022 -0.00029 2.15004 A42 1.92660 0.00002 0.00001 -0.00004 -0.00003 1.92657 A43 2.10990 -0.00001 -0.00007 0.00003 -0.00003 2.10987 A44 2.24634 -0.00001 0.00005 0.00001 0.00006 2.24641 A45 1.99042 0.00001 0.00004 -0.00002 0.00002 1.99044 A46 2.08342 -0.00001 -0.00009 0.00007 -0.00002 2.08339 A47 2.20928 0.00000 0.00006 -0.00005 0.00000 2.20928 A48 2.11641 -0.00000 0.00009 -0.00007 0.00002 2.11642 A49 2.08932 -0.00001 -0.00002 -0.00000 -0.00002 2.08929 A50 2.07746 0.00001 -0.00006 0.00007 0.00001 2.07747 A51 2.10735 -0.00000 0.00005 -0.00005 0.00000 2.10735 A52 2.09673 0.00001 -0.00011 0.00015 0.00004 2.09678 A53 2.07891 -0.00001 0.00006 -0.00010 -0.00005 2.07886 A54 2.08965 -0.00002 0.00009 -0.00011 -0.00001 2.08964 A55 2.10320 -0.00000 0.00009 -0.00010 -0.00001 2.10319 A56 2.09029 0.00002 -0.00018 0.00021 0.00002 2.09031 A57 2.09280 -0.00005 0.00008 -0.00014 -0.00006 2.09274 A58 2.09533 0.00002 0.00014 -0.00009 0.00004 2.09537 A59 2.09505 0.00003 -0.00022 0.00024 0.00002 2.09506 A60 2.09003 -0.00001 0.00016 -0.00017 -0.00000 2.09003 A61 2.09059 0.00002 -0.00019 0.00021 0.00002 2.09061 A62 2.10257 -0.00000 0.00003 -0.00005 -0.00002 2.10255 A63 2.10677 -0.00001 -0.00003 0.00001 -0.00001 2.10676 A64 2.08117 0.00001 -0.00014 0.00015 0.00001 2.08118 A65 2.09522 -0.00000 0.00016 -0.00016 -0.00000 2.09522 A66 2.09900 0.00000 0.00002 0.00001 0.00004 2.09904 A67 2.13704 0.00001 0.00002 -0.00005 -0.00002 2.13701 A68 2.04641 -0.00002 -0.00006 0.00004 -0.00001 2.04640 A69 2.09415 0.00001 0.00001 -0.00001 0.00000 2.09415 A70 2.08634 -0.00000 -0.00001 -0.00002 -0.00003 2.08632 A71 2.10265 -0.00001 -0.00000 0.00003 0.00003 2.10268 A72 2.07228 0.00000 0.00001 -0.00001 0.00001 2.07228 A73 2.07670 0.00001 -0.00007 0.00008 0.00001 2.07671 A74 2.13420 -0.00001 0.00005 -0.00007 -0.00002 2.13419 A75 2.06450 0.00001 -0.00006 0.00008 0.00002 2.06452 A76 2.09793 -0.00000 -0.00001 -0.00002 -0.00002 2.09790 A77 2.12076 -0.00001 0.00007 -0.00006 0.00001 2.12077 A78 2.08197 -0.00001 0.00005 -0.00007 -0.00002 2.08194 A79 2.12054 -0.00000 0.00004 -0.00001 0.00003 2.12056 A80 2.08068 0.00001 -0.00009 0.00009 -0.00000 2.08068 A81 2.08423 -0.00001 0.00009 -0.00012 -0.00004 2.08420 A82 2.05375 -0.00000 -0.00008 0.00009 0.00000 2.05375 A83 2.14515 0.00002 0.00000 0.00003 0.00003 2.14518 A84 3.13824 0.00018 0.00099 0.00267 0.00367 3.14191 A85 3.14299 0.00004 0.00053 0.00008 0.00061 3.14360 D1 -0.00004 0.00000 0.00036 -0.00046 -0.00010 -0.00015 D2 3.14030 0.00003 0.00056 0.00019 0.00075 3.14105 D3 0.00805 -0.00000 -0.00057 0.00063 0.00005 0.00810 D4 -3.10789 0.00000 -0.00027 0.00035 0.00008 -3.10781 D5 1.24251 -0.00001 0.00091 0.00008 0.00099 1.24350 D6 -0.87169 0.00005 0.00111 0.00003 0.00114 -0.87054 D7 -2.97682 0.00001 0.00087 0.00028 0.00115 -2.97566 D8 0.00993 0.00001 -0.00012 0.00017 0.00005 0.00998 D9 3.05623 0.00001 0.00032 0.00042 0.00073 3.05696 D10 -0.01229 -0.00000 0.00024 -0.00016 0.00009 -0.01220 D11 3.13476 -0.00000 -0.00059 0.00046 -0.00013 3.13463 D12 -3.04807 -0.00000 -0.00027 -0.00042 -0.00070 -3.04876 D13 0.09898 -0.00000 -0.00111 0.00020 -0.00091 0.09807 D14 -1.57531 0.00001 0.00044 0.00030 0.00074 -1.57457 D15 2.56791 0.00000 0.00103 -0.00023 0.00079 2.56870 D16 0.51737 -0.00000 0.00070 0.00009 0.00080 0.51816 D17 1.45039 0.00001 0.00098 0.00061 0.00158 1.45198 D18 -0.68958 0.00001 0.00157 0.00007 0.00164 -0.68794 D19 -2.74012 0.00000 0.00124 0.00040 0.00164 -2.73848 D20 -0.00476 -0.00002 -0.00004 -0.00013 -0.00017 -0.00493 D21 3.12886 0.00000 0.00002 0.00003 0.00006 3.12892 D22 -0.00225 0.00002 0.00017 0.00004 0.00022 -0.00203 D23 -3.13572 -0.00000 0.00011 -0.00013 -0.00001 -3.13573 D24 0.00857 -0.00001 -0.00024 0.00007 -0.00017 0.00840 D25 -3.13874 -0.00001 0.00063 -0.00058 0.00005 -3.13868 D26 -0.00806 0.00000 -0.00004 0.00016 0.00012 -0.00794 D27 3.13478 -0.00002 -0.00025 -0.00049 -0.00073 3.13405 D28 0.01464 -0.00000 -0.00042 0.00034 -0.00008 0.01456 D29 -3.13898 -0.00000 -0.00008 -0.00005 -0.00013 -3.13911 D30 0.91475 0.00005 0.00179 -0.00064 0.00115 0.91590 D31 3.03955 -0.00003 0.00144 -0.00045 0.00099 3.04054 D32 -1.13048 0.00000 0.00161 -0.00065 0.00096 -1.12952 D33 3.03987 0.00006 0.00105 0.00008 0.00113 3.04099 D34 -1.11852 -0.00002 0.00070 0.00027 0.00097 -1.11755 D35 0.99463 0.00001 0.00087 0.00007 0.00094 0.99557 D36 -1.14435 0.00004 0.00151 -0.00056 0.00095 -1.14340 D37 0.98045 -0.00004 0.00117 -0.00037 0.00079 0.98124 D38 3.09360 -0.00001 0.00134 -0.00057 0.00076 3.09436 D39 -1.03104 -0.00004 0.00043 -0.00009 0.00034 -1.03070 D40 1.08848 -0.00001 -0.00021 0.00042 0.00021 1.08869 D41 -3.12881 -0.00005 0.00008 0.00014 0.00022 -3.12859 D42 3.13411 0.00001 0.00078 -0.00033 0.00045 3.13457 D43 -1.02955 0.00004 0.00014 0.00018 0.00033 -1.02923 D44 1.03634 -0.00000 0.00044 -0.00010 0.00034 1.03668 D45 1.03857 0.00000 0.00074 -0.00033 0.00041 1.03898 D46 -3.12510 0.00004 0.00010 0.00018 0.00028 -3.12482 D47 -1.05920 -0.00001 0.00040 -0.00010 0.00029 -1.05891 D48 -0.04005 -0.00001 -0.00002 -0.00022 -0.00023 -0.04028 D49 -3.13920 -0.00001 -0.00001 -0.00046 -0.00046 -3.13966 D50 2.03544 0.00001 -0.00015 0.00001 -0.00014 2.03530 D51 -1.06371 0.00001 -0.00014 -0.00023 -0.00037 -1.06408 D52 -2.14533 0.00001 -0.00004 -0.00016 -0.00019 -2.14552 D53 1.03871 0.00000 -0.00003 -0.00040 -0.00042 1.03828 D54 1.00273 -0.00009 -0.00079 0.00069 -0.00010 1.00263 D55 3.10035 -0.00009 -0.00092 0.00080 -0.00012 3.10023 D56 -1.08598 -0.00009 -0.00071 0.00061 -0.00009 -1.08607 D57 -1.11763 0.00009 -0.00038 0.00072 0.00035 -1.11728 D58 0.97999 0.00009 -0.00051 0.00083 0.00033 0.98032 D59 3.07685 0.00008 -0.00029 0.00064 0.00035 3.07720 D60 3.08802 0.00000 -0.00066 0.00077 0.00011 3.08813 D61 -1.09755 0.00001 -0.00079 0.00088 0.00009 -1.09745 D62 0.99931 0.00000 -0.00058 0.00069 0.00012 0.99943 D63 2.34020 -0.00000 -0.00137 -0.00059 -0.00196 2.33824 D64 -0.80276 0.00003 -0.00114 0.00012 -0.00102 -0.80379 D65 -1.80899 -0.00002 -0.00158 -0.00062 -0.00220 -1.81119 D66 1.33124 0.00001 -0.00136 0.00009 -0.00127 1.32997 D67 0.27788 0.00001 -0.00136 -0.00065 -0.00201 0.27587 D68 -2.86508 0.00004 -0.00114 0.00006 -0.00108 -2.86616 D69 -0.01436 0.00000 0.00068 -0.00068 0.00000 -0.01436 D70 3.14029 0.00000 0.00031 -0.00025 0.00006 3.14035 D71 3.09903 0.00000 0.00035 -0.00038 -0.00003 3.09899 D72 -0.02951 -0.00000 -0.00003 0.00005 0.00002 -0.02949 D73 2.85472 -0.00000 0.00070 0.00010 0.00080 2.85552 D74 -0.28557 -0.00000 0.00079 -0.00004 0.00075 -0.28482 D75 -0.30056 0.00000 0.00109 -0.00034 0.00074 -0.29981 D76 2.84234 0.00000 0.00118 -0.00049 0.00069 2.84304 D77 3.13070 -0.00000 -0.00001 -0.00003 -0.00005 3.13065 D78 -0.03235 0.00000 -0.00008 0.00008 -0.00001 -0.03236 D79 -0.01219 -0.00000 -0.00010 0.00011 0.00001 -0.01219 D80 3.10794 0.00000 -0.00017 0.00022 0.00005 3.10799 D81 -3.13409 0.00000 -0.00001 0.00006 0.00006 -3.13403 D82 0.00017 -0.00000 0.00023 -0.00022 0.00001 0.00018 D83 0.00879 0.00000 0.00008 -0.00008 0.00000 0.00879 D84 -3.14014 -0.00000 0.00032 -0.00036 -0.00004 -3.14019 D85 0.00689 0.00000 0.00005 -0.00006 -0.00001 0.00688 D86 3.13801 0.00000 -0.00002 0.00005 0.00003 3.13804 D87 -3.11347 -0.00000 0.00012 -0.00017 -0.00005 -3.11352 D88 0.01766 -0.00000 0.00005 -0.00006 -0.00001 0.01764 D89 3.14010 -0.00000 -0.00005 0.00009 0.00004 3.14014 D90 0.00194 -0.00000 0.00003 -0.00002 0.00001 0.00195 D91 0.00890 -0.00000 0.00002 -0.00002 -0.00000 0.00889 D92 -3.12926 -0.00000 0.00010 -0.00013 -0.00003 -3.12929 D93 3.13974 0.00000 0.00003 -0.00006 -0.00003 3.13971 D94 0.00108 0.00000 -0.00008 0.00007 -0.00001 0.00107 D95 -0.00530 0.00000 -0.00005 0.00005 0.00000 -0.00529 D96 3.13923 0.00000 -0.00016 0.00018 0.00002 3.13925 D97 -0.00014 -0.00000 -0.00001 -0.00000 -0.00001 -0.00015 D98 -3.13434 0.00000 -0.00024 0.00028 0.00004 -3.13430 D99 3.13850 -0.00000 0.00011 -0.00013 -0.00003 3.13847 D100 0.00430 0.00000 -0.00013 0.00015 0.00002 0.00432 D101 -3.10112 -0.00000 -0.00033 0.00018 -0.00014 -3.10126 D102 0.03026 0.00000 -0.00026 0.00010 -0.00016 0.03010 D103 0.00019 0.00000 -0.00033 0.00040 0.00007 0.00026 D104 3.13156 0.00000 -0.00027 0.00033 0.00006 3.13162 D105 -0.03108 -0.00000 -0.00011 0.00026 0.00015 -0.03093 D106 3.09915 0.00000 0.00045 -0.00031 0.00014 3.09929 D107 -3.13144 -0.00001 -0.00010 0.00003 -0.00007 -3.13151 D108 -0.00121 -0.00000 0.00045 -0.00054 -0.00009 -0.00129 D109 3.14035 0.00000 0.00011 -0.00013 -0.00002 3.14033 D110 0.00111 -0.00000 0.00004 -0.00005 -0.00001 0.00109 D111 0.00907 -0.00000 0.00005 -0.00006 -0.00000 0.00907 D112 -3.13017 -0.00000 -0.00002 0.00002 0.00000 -3.13017 D113 -3.14062 -0.00000 0.00007 -0.00011 -0.00003 -3.14065 D114 -0.00038 -0.00000 -0.00001 0.00004 0.00003 -0.00035 D115 -0.00138 0.00000 0.00015 -0.00019 -0.00004 -0.00142 D116 3.13886 0.00000 0.00006 -0.00004 0.00002 3.13888 D117 0.00036 -0.00000 -0.00003 0.00006 0.00003 0.00039 D118 3.14136 0.00000 0.00001 0.00005 0.00006 3.14142 D119 -3.13986 -0.00000 0.00006 -0.00009 -0.00003 -3.13989 D120 0.00114 0.00000 0.00010 -0.00010 -0.00000 0.00114 D121 3.13136 0.00001 0.00027 -0.00026 0.00002 3.13138 D122 0.00094 0.00000 -0.00027 0.00031 0.00003 0.00097 D123 -0.00965 0.00000 0.00023 -0.00024 -0.00001 -0.00966 D124 -3.14007 -0.00000 -0.00032 0.00032 0.00001 -3.14006 Item Value Threshold Converged? Maximum Force 0.000230 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.008390 0.000006 NO RMS Displacement 0.001667 0.000004 NO Predicted change in Energy=-9.219122D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995821 7.974851 6.694540 2 9 0 -2.037255 10.787976 2.824696 3 9 0 2.440751 9.509956 0.034762 4 8 0 1.048906 8.398020 4.482124 5 7 0 1.088571 11.141121 5.107147 6 7 0 2.085419 10.851275 5.968471 7 7 0 2.746517 12.431787 4.488799 8 7 0 -0.525959 7.362762 6.473300 9 7 0 3.814874 4.282605 11.924373 10 6 0 3.052693 11.652414 5.557987 11 6 0 1.502118 12.075107 4.230230 12 6 0 -0.147238 10.401643 5.135570 13 6 0 -0.087932 9.167239 4.192555 14 6 0 -1.386667 8.314583 4.363950 15 6 0 -1.368320 7.091226 3.440290 16 6 0 -1.515318 7.868207 5.791967 17 6 0 -2.201348 7.293940 8.054506 18 6 0 -0.886193 7.038655 7.761116 19 6 0 3.018112 4.754426 11.220914 20 6 0 0.114677 6.460053 8.664185 21 6 0 -0.088885 6.427852 10.051609 22 6 0 0.858112 5.866995 10.893707 23 6 0 2.037798 5.332333 10.355525 24 6 0 2.256939 5.368339 8.971604 25 6 0 1.300814 5.928363 8.137882 26 6 0 0.049059 9.649444 2.757325 27 6 0 1.189923 9.339551 2.017568 28 6 0 1.330470 9.822890 0.724344 29 6 0 0.366329 10.619040 0.121660 30 6 0 -0.777231 10.935110 0.849445 31 6 0 -0.915053 10.449686 2.140645 32 1 0 4.013131 11.679312 6.054207 33 1 0 0.871004 12.458219 3.440950 34 1 0 0.878734 7.970571 5.343673 35 1 0 -2.245484 8.944720 4.116895 36 1 0 -2.739469 7.099330 8.971542 37 1 0 -0.986313 6.862413 10.481074 38 1 0 0.698136 5.847101 11.966862 39 1 0 3.172197 4.955391 8.559830 40 1 0 1.462388 5.952656 7.065545 41 1 0 1.965619 8.729133 2.463095 42 1 0 0.512105 10.980610 -0.890499 43 1 0 -1.563601 11.553505 0.429437 44 1 0 -0.968886 11.062517 4.855758 45 1 0 -0.293897 10.075071 6.166538 46 1 0 -0.483525 6.483979 3.643574 47 1 0 -2.259581 6.477610 3.595628 48 1 0 -1.340777 7.403426 2.393054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879366 0.000000 3 F 8.733012 5.428590 0.000000 4 O 4.629652 4.240677 4.790893 0.000000 5 N 5.406231 3.886526 5.497107 2.813686 0.000000 6 N 5.883876 5.184956 6.093792 3.049926 1.348924 7 N 7.596316 5.325019 5.335637 4.376437 2.190196 8 N 2.554176 5.227659 7.407198 2.741668 4.330020 9 N 9.347160 12.624238 13.060485 8.942835 10.047215 10 C 7.169432 5.841721 5.955720 3.970356 2.079052 11 C 6.566306 4.019875 5.006294 3.713464 1.346230 12 C 4.053903 3.010242 5.788871 2.423274 1.440437 13 C 4.017155 2.880570 4.878415 1.402836 2.473226 14 C 2.852445 2.985002 5.900840 2.439866 3.829943 15 C 3.744288 3.806887 5.653043 2.938726 5.021591 16 C 1.737210 4.195493 7.175739 2.927736 4.238063 17 C 1.715906 6.291751 9.527649 4.954298 5.857584 18 C 2.542553 6.304807 8.767693 4.042806 5.270054 19 C 8.186977 11.508994 12.168747 7.909794 9.049372 20 C 3.981119 7.580327 9.443488 4.702992 5.959311 21 C 4.702488 8.662280 10.781263 6.016253 6.931739 22 C 6.076912 9.884743 11.562551 6.895715 7.832866 23 C 6.761881 10.153003 11.141501 6.698745 7.885969 24 C 6.290502 9.251867 9.851595 5.549211 7.044439 25 C 4.973170 7.936529 8.932403 4.418963 6.033510 26 C 5.251401 2.377708 3.626568 2.353866 2.971086 27 C 6.423156 3.628232 2.350558 2.642045 3.577909 28 C 7.601005 4.084658 1.343940 4.028702 4.583144 29 C 7.842101 3.621071 2.353899 4.940899 5.064512 30 C 6.917399 2.347536 3.612503 4.792490 4.653138 31 C 5.585013 1.357093 4.071763 3.680896 3.645919 32 H 7.953520 6.916025 6.588794 4.693075 3.120838 33 H 6.755648 3.409905 4.770584 4.195344 2.135017 34 H 4.103296 4.773469 5.744052 0.976697 3.186277 35 H 2.854454 2.260692 6.240520 3.359358 4.113478 36 H 2.452956 7.202981 10.607160 6.016084 6.776689 37 H 4.428711 8.668025 11.308390 6.518252 7.175763 38 H 6.780120 10.745874 12.602707 7.915273 8.673798 39 H 7.116242 9.697896 9.693083 5.743496 7.384157 40 H 4.909435 7.322064 7.939993 3.581179 5.558348 41 H 6.564294 4.515815 2.594655 2.241980 3.684822 42 H 8.881044 4.509879 2.595883 5.985232 6.027424 43 H 7.355919 2.558837 4.512947 5.762513 5.393056 44 H 4.125927 2.311276 6.105576 3.363129 2.074247 45 H 3.462673 3.836071 6.737679 2.729995 2.042054 46 H 4.224065 4.648551 5.543595 2.591344 5.128597 47 H 3.519522 4.384406 6.630838 3.926823 5.936594 48 H 4.644188 3.482323 4.929398 3.326262 5.219042 6 7 8 9 10 6 N 0.000000 7 N 2.263735 0.000000 8 N 4.386784 6.351563 0.000000 9 N 9.033892 11.083245 7.618688 0.000000 10 C 1.321341 1.358060 5.660890 9.768617 0.000000 11 C 2.204424 1.320078 5.599166 11.192487 2.084680 12 C 2.425006 3.593552 3.341818 9.961366 3.461564 13 C 3.273119 4.333490 2.941054 9.943468 4.231315 14 C 4.589627 5.835252 2.469036 10.023616 5.681088 15 C 5.697191 6.822964 3.159502 10.331192 6.695852 16 C 4.679226 6.378695 1.303273 8.881098 5.936472 17 C 5.948323 7.974529 2.304751 7.761375 7.268691 18 C 5.155592 7.279458 1.375967 6.857737 6.454098 19 C 8.101212 10.214549 6.473307 1.162884 8.924807 20 C 5.516659 7.747389 2.454644 5.390878 6.726145 21 C 6.400491 8.662078 3.724163 4.832046 7.573520 22 C 7.113879 9.364049 4.867542 3.509275 8.170506 23 C 7.050335 9.237045 5.076137 2.592530 7.999363 24 C 6.253864 8.380187 4.238369 3.510673 7.195527 25 C 5.436636 7.596077 2.857523 4.833894 6.518413 26 C 3.987809 4.244492 4.400912 11.270275 4.569181 27 C 4.323987 4.253456 5.167736 11.428380 4.621019 28 C 5.397072 4.794022 6.522963 12.740002 5.447689 29 C 6.098721 5.293698 7.193251 13.832820 6.151265 30 C 5.865682 5.282210 6.667275 13.711211 6.111728 31 C 4.880201 4.780130 5.334079 12.495057 5.372875 32 H 2.099779 2.149659 6.277865 9.445074 1.081388 33 H 3.231940 2.148542 6.091825 12.143949 3.144985 34 H 3.185108 4.911401 1.902276 8.094914 4.281121 35 H 5.081339 6.100657 3.318434 10.927945 6.122013 36 H 6.809925 8.867138 3.348169 7.720918 8.119858 37 H 6.760928 8.992180 4.065038 5.638255 7.968342 38 H 7.933915 10.172285 5.828796 3.487622 8.962103 39 H 6.531284 8.523555 4.881128 3.490820 7.339991 40 H 5.058479 7.089975 2.508522 5.650794 6.106476 41 H 4.099451 4.292193 4.914944 10.616362 4.393820 42 H 7.038289 6.002945 8.269941 14.832144 6.963395 43 H 6.670036 5.985559 7.427470 14.626262 6.900868 44 H 3.257535 3.976654 4.062120 10.900316 4.124828 45 H 2.510551 4.196788 2.739448 9.142611 3.749402 46 H 5.574756 6.820850 2.963345 9.586132 6.548476 47 H 6.605934 7.830134 3.474181 10.539689 7.671357 48 H 6.034078 6.810472 4.161008 11.276804 6.882825 11 12 13 14 15 11 C 0.000000 12 C 2.518035 0.000000 13 C 3.314419 1.554524 0.000000 14 C 4.743891 2.547037 1.563045 0.000000 15 C 5.805384 3.914572 2.552474 1.532999 0.000000 16 C 5.407583 2.953100 2.506598 1.501678 2.481067 17 C 7.155439 4.732587 4.784396 3.914796 4.693189 18 C 6.598260 4.330039 4.231160 3.663224 4.347959 19 C 10.235246 8.884926 8.861053 8.893524 9.232526 20 C 7.287920 5.296778 5.231193 4.917859 5.466876 21 C 8.265061 6.321540 6.467824 6.131351 6.766576 22 C 9.130023 7.397966 7.529412 7.325807 7.874589 23 C 9.125305 7.597382 7.563559 7.517962 7.906694 24 C 8.248098 6.769740 6.539830 6.571659 6.834199 25 C 7.286476 5.578617 5.290041 5.211446 5.526653 26 C 3.188208 2.502075 1.520254 2.534641 3.003312 27 C 3.532224 3.554993 2.528473 3.632476 3.691031 28 C 4.170513 4.688015 3.803975 4.785869 4.703383 29 C 4.504497 5.044829 4.345833 5.136199 5.144685 30 C 4.233761 4.364899 3.844072 4.426095 4.673041 31 C 3.584839 3.092155 2.557173 3.118360 3.629571 32 H 3.128695 4.448034 5.157032 6.583023 7.539437 33 H 1.080760 2.852728 3.509276 4.808194 5.815427 34 H 4.298322 2.646891 1.921335 2.492037 3.073332 35 H 4.884331 2.750083 2.170316 1.093470 2.159317 36 H 8.076476 5.686794 5.843425 4.953466 5.698672 37 H 8.511024 6.465649 6.757572 6.299865 7.054851 38 H 9.964433 8.253791 8.490057 8.260699 8.861181 39 H 8.498526 7.239190 6.887757 7.047895 7.168527 40 H 6.747222 5.109715 4.581606 4.581969 4.738325 41 H 3.812235 3.795204 2.720302 3.875942 3.840938 42 H 5.329157 6.089617 5.430082 6.190498 6.117110 43 H 4.910879 5.047827 4.693925 5.099246 5.386586 44 H 2.742715 1.090942 2.192715 2.822686 4.234885 45 H 3.312869 1.091354 2.182473 2.746414 4.182122 46 H 5.962186 4.205619 2.767266 2.164652 1.092216 47 H 6.773852 4.715023 3.508060 2.174113 1.093161 48 H 5.769044 4.235001 2.814047 2.171807 1.093129 16 17 18 19 20 16 C 0.000000 17 C 2.433003 0.000000 18 C 2.227443 1.371452 0.000000 19 C 7.727942 6.611962 5.694866 0.000000 20 C 3.590183 2.535951 1.466988 4.227997 0.000000 21 C 4.717402 3.033320 2.501027 3.717668 1.402647 22 C 5.972082 4.411069 3.772070 2.451627 2.423877 23 C 6.315168 5.207010 4.265234 1.429647 2.798353 24 C 5.530765 4.942200 3.759591 2.452686 2.423971 25 C 4.146916 3.759906 2.481472 3.719184 1.402358 26 C 3.850861 6.218750 5.720912 10.218063 6.713234 27 C 4.871270 7.220102 6.526311 10.443526 7.322922 28 C 6.131891 8.520598 7.885538 11.777752 8.707921 29 C 6.577238 8.976598 8.529318 12.830397 9.504485 30 C 5.863378 8.197508 7.935077 12.655942 9.049409 31 C 4.511819 6.825470 6.574623 11.417402 7.715834 32 H 6.719899 7.864632 6.960791 8.697067 7.017877 33 H 5.682431 7.575884 7.150052 11.157344 7.989506 34 H 2.437814 4.158529 3.134880 7.032958 3.727097 35 H 2.120823 4.269872 4.331409 9.784227 5.694013 36 H 3.492766 1.080927 2.214372 6.611202 2.940968 37 H 4.824852 2.747864 2.727500 4.585454 2.162212 38 H 6.863933 5.080048 4.649538 2.670705 3.409372 39 H 6.174007 5.882105 4.631249 2.673107 3.409300 40 H 3.762722 4.024929 2.679375 4.595990 2.151610 41 H 4.892802 7.119500 6.249767 9.674990 6.857713 42 H 7.645446 10.048257 9.609614 13.846724 10.577588 43 H 6.506957 8.757414 8.636914 13.552696 9.827052 44 H 3.373232 5.094421 4.963810 9.808332 6.071318 45 H 2.549985 3.864904 3.480419 8.051421 4.412882 46 H 2.756135 4.802425 4.174203 8.524606 5.056180 47 H 2.703996 4.533363 4.421794 9.432306 5.597113 48 H 3.434982 5.727531 5.399611 10.195500 6.506564 21 22 23 24 25 21 C 0.000000 22 C 1.385818 0.000000 23 C 2.411495 1.402556 0.000000 24 C 2.791392 2.428962 1.401626 0.000000 25 C 2.417250 2.791831 2.411708 1.386685 0.000000 26 C 7.975228 9.009006 8.962431 7.862561 6.660610 27 C 8.640553 9.537011 9.289683 8.078841 7.007621 28 C 10.026899 10.921912 10.650119 9.419059 8.374292 29 C 10.787825 11.783920 11.639375 10.462590 9.334641 30 C 10.269811 11.368700 11.387759 10.303621 9.083343 31 C 8.912971 10.037991 10.118838 9.085353 7.830663 32 H 7.770688 8.194995 7.917538 7.171039 6.691172 33 H 8.999307 9.949270 9.997549 9.098096 8.055118 34 H 5.047864 5.935346 5.781210 4.672574 3.486599 35 H 6.797528 8.064111 8.385485 7.525326 6.151665 36 H 2.939902 4.260980 5.278255 5.287762 4.288361 37 H 1.085662 2.136124 3.391483 3.876783 3.404988 38 H 2.150551 1.085196 2.157798 3.410374 3.876972 39 H 3.876623 3.410718 2.157190 1.085256 2.150998 40 H 3.398358 3.876507 3.397037 2.146112 1.084714 41 H 8.191607 8.971824 8.592666 7.330791 6.363135 42 H 11.866698 12.850536 12.676901 11.480553 10.375882 43 H 11.001514 12.153273 12.255622 11.217016 9.963294 44 H 7.017934 8.172405 8.492502 7.731094 6.502570 45 H 5.332731 6.432818 6.743736 6.043880 4.860503 46 H 6.420421 7.398992 7.261794 6.094482 4.867380 47 H 6.811320 7.959573 8.091683 7.108485 5.797427 48 H 7.821281 8.913856 8.894107 7.769328 6.492832 26 27 28 29 30 26 C 0.000000 27 C 1.394578 0.000000 28 C 2.409379 1.387731 0.000000 29 C 2.826218 2.431021 1.388038 0.000000 30 C 2.444525 2.789268 2.386438 1.391870 0.000000 31 C 1.396493 2.382955 2.727847 2.397274 1.386301 32 H 5.541089 5.453389 6.249033 7.044037 7.112732 33 H 3.005355 3.442938 3.812613 3.828180 3.428184 34 H 3.193144 3.610252 4.997333 5.877615 5.632832 35 H 2.758621 4.045379 5.006798 5.058341 4.098006 36 H 7.272927 8.295570 9.591583 10.017723 9.194132 37 H 8.276221 9.083125 10.455892 11.102223 10.459391 38 H 9.984723 10.555924 11.941564 12.774596 12.315093 39 H 8.090561 8.121050 9.406345 10.542890 10.526399 40 H 5.850171 6.085012 7.430137 8.437655 8.275304 41 H 2.146334 1.082963 2.150110 3.407608 3.872135 42 H 3.910631 3.407252 2.148896 1.084642 2.166070 43 H 3.412505 3.873713 3.384914 2.166237 1.084987 44 H 2.726978 3.960353 4.887974 4.938740 4.012918 45 H 3.452753 4.467288 5.685036 6.105108 5.407842 46 H 3.330053 3.687630 4.791743 5.497714 5.263648 47 H 4.011621 4.751848 5.685388 6.009601 5.441341 48 H 2.666259 3.208428 3.971644 4.291109 3.895268 31 32 33 34 35 31 C 0.000000 32 H 6.412094 0.000000 33 H 2.985800 4.160381 0.000000 34 H 4.429793 4.907551 4.874361 0.000000 35 H 2.817895 7.099397 4.744900 3.494953 0.000000 36 H 7.823973 8.665143 8.505332 5.197297 5.217000 37 H 9.079448 8.233718 9.182920 5.576676 6.813538 38 H 10.969992 8.942224 10.790178 6.957613 8.937681 39 H 9.386098 7.224710 9.369677 4.969401 8.062611 40 H 7.080265 6.350094 7.470594 2.716152 5.603152 41 H 3.370838 5.078578 4.007551 3.170877 4.529341 42 H 3.392122 7.808605 4.590598 6.932506 6.068207 43 H 2.137116 7.921731 3.976811 6.553788 4.568158 44 H 2.783936 5.161125 2.708294 3.634817 2.580831 45 H 4.090719 4.597467 3.803317 2.545798 3.047527 46 H 4.262845 7.281659 6.129221 2.637432 3.063296 47 H 4.438707 8.511712 6.752198 3.890195 2.521617 48 H 3.086204 7.768628 5.616138 3.735510 2.483086 36 37 38 39 40 36 H 0.000000 37 H 2.325591 0.000000 38 H 4.728335 2.464913 0.000000 39 H 6.301887 4.961968 4.303951 0.000000 40 H 4.754292 4.299958 4.961666 2.480095 0.000000 41 H 8.194755 8.745658 10.011704 7.270979 5.398575 42 H 11.085889 12.186774 13.845550 11.519030 9.459492 43 H 9.705149 11.107431 13.068691 11.492005 9.195872 44 H 5.981765 7.020354 8.974817 8.256253 6.074944 45 H 4.764862 5.423637 7.245938 6.629689 4.570236 46 H 5.818522 6.866398 8.430841 6.314306 3.972250 47 H 5.432981 7.012749 8.900741 7.514297 5.115560 48 H 6.732409 8.113841 9.911464 8.024271 5.638674 41 42 43 44 45 41 H 0.000000 42 H 4.292836 0.000000 43 H 4.956636 2.525667 0.000000 44 H 4.447565 5.934602 4.493003 0.000000 45 H 4.542296 7.160405 6.059063 1.774487 0.000000 46 H 3.525983 6.462877 6.098962 4.761090 4.392864 47 H 4.919787 6.934305 6.022779 4.926987 4.838927 48 H 3.562957 5.197224 4.596586 4.426304 4.740552 46 47 48 46 H 0.000000 47 H 1.776715 0.000000 48 H 1.773150 1.774126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333896 0.0738411 0.0661151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.1613203919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.1069514427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.001559 0.000636 -0.000621 Rot= 1.000000 -0.000018 -0.000018 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2398 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2793 2673. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413353 A.U. after 7 cycles NFock= 7 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 -0.000014713 -0.000013142 -0.000000870 2 9 0.000018070 -0.000004720 -0.000013924 3 9 0.000001503 0.000001113 0.000003045 4 8 0.000016673 0.000025386 -0.000027367 5 7 0.000031915 0.000019682 -0.000008983 6 7 -0.000012381 -0.000022489 0.000014367 7 7 -0.000001358 0.000026899 -0.000033217 8 7 0.000059101 0.000013727 -0.000030334 9 7 -0.000006468 -0.000001161 0.000073444 10 6 -0.000043492 -0.000012179 0.000020790 11 6 0.000022645 0.000006907 -0.000010526 12 6 -0.000001863 -0.000022636 -0.000003088 13 6 0.000045315 0.000038361 -0.000035288 14 6 -0.000105902 -0.000041126 -0.000045746 15 6 0.000030287 -0.000002633 0.000000202 16 6 -0.000011831 0.000051489 0.000023812 17 6 0.000006371 0.000024969 -0.000026434 18 6 0.000006612 -0.000009574 -0.000000428 19 6 0.000029588 0.000000387 -0.000142529 20 6 -0.000011393 -0.000002577 -0.000003819 21 6 -0.000022749 0.000017778 0.000005221 22 6 0.000001977 -0.000006198 0.000022941 23 6 -0.000041701 0.000013717 0.000062932 24 6 0.000048455 -0.000022190 -0.000008632 25 6 0.000005166 0.000001802 -0.000002402 26 6 -0.000022948 0.000020104 0.000020717 27 6 0.000001069 0.000011949 -0.000006580 28 6 0.000028367 -0.000006398 0.000006471 29 6 -0.000032211 0.000001657 0.000020607 30 6 -0.000000249 0.000013771 -0.000025935 31 6 -0.000001398 0.000008213 0.000013037 32 1 -0.000006701 0.000000332 0.000000509 33 1 -0.000014920 -0.000006423 0.000014981 34 1 -0.000007702 -0.000072494 0.000121478 35 1 -0.000001979 -0.000037819 0.000025721 36 1 -0.000001464 -0.000003905 -0.000004799 37 1 0.000003841 -0.000007936 -0.000000791 38 1 -0.000008514 0.000002935 -0.000006929 39 1 -0.000004532 0.000004987 -0.000002459 40 1 0.000005396 -0.000004612 0.000002692 41 1 0.000004166 -0.000003227 -0.000001814 42 1 0.000000166 0.000004573 -0.000004337 43 1 0.000008057 -0.000000075 -0.000006870 44 1 0.000004272 -0.000021815 0.000012059 45 1 -0.000004362 -0.000001784 -0.000007031 46 1 0.000000754 -0.000004772 -0.000006297 47 1 0.000002659 0.000008782 -0.000005696 48 1 -0.000001597 0.000012363 0.000008096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142529 RMS 0.000027261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140524 RMS 0.000024003 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= -4.78D-07 DEPred=-9.22D-07 R= 5.19D-01 Trust test= 5.19D-01 RLast= 7.76D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00184 0.00333 0.00335 0.00819 0.00992 Eigenvalues --- 0.01143 0.01192 0.01288 0.01625 0.01646 Eigenvalues --- 0.01704 0.01802 0.01845 0.02004 0.02061 Eigenvalues --- 0.02068 0.02127 0.02135 0.02169 0.02170 Eigenvalues --- 0.02178 0.02185 0.02197 0.02200 0.02204 Eigenvalues --- 0.02216 0.02225 0.02232 0.02243 0.02246 Eigenvalues --- 0.02294 0.02360 0.02450 0.02469 0.02517 Eigenvalues --- 0.02573 0.03147 0.04523 0.04587 0.05064 Eigenvalues --- 0.05456 0.05593 0.05645 0.05652 0.05933 Eigenvalues --- 0.06875 0.07769 0.08387 0.09413 0.12593 Eigenvalues --- 0.15624 0.15939 0.15973 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16012 0.16037 0.16087 0.17274 0.17864 Eigenvalues --- 0.19082 0.19813 0.21044 0.22041 0.22354 Eigenvalues --- 0.22424 0.22926 0.23298 0.23521 0.23779 Eigenvalues --- 0.23848 0.24296 0.24649 0.24884 0.24972 Eigenvalues --- 0.24996 0.25013 0.25249 0.25497 0.25755 Eigenvalues --- 0.27022 0.27854 0.29155 0.29787 0.30634 Eigenvalues --- 0.30734 0.31988 0.33284 0.34433 0.34484 Eigenvalues --- 0.34580 0.34593 0.34900 0.34991 0.35301 Eigenvalues --- 0.35360 0.35381 0.35395 0.35427 0.35444 Eigenvalues --- 0.35644 0.35883 0.35903 0.35974 0.36153 Eigenvalues --- 0.39402 0.40017 0.41140 0.41610 0.42315 Eigenvalues --- 0.42889 0.43287 0.45363 0.46052 0.46537 Eigenvalues --- 0.46567 0.46828 0.46857 0.46992 0.47737 Eigenvalues --- 0.47770 0.48065 0.48094 0.50363 0.52272 Eigenvalues --- 0.52828 0.53473 0.54630 0.56172 0.59267 Eigenvalues --- 0.63145 0.64038 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.04626349D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72260 0.37983 0.00551 -0.05655 -0.03552 RFO-DIIS coefs: -1.03922 0.29066 0.24091 0.20249 0.28930 Iteration 1 RMS(Cart)= 0.00053867 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28285 -0.00001 -0.00001 -0.00001 -0.00002 3.28283 R2 3.24259 -0.00001 0.00000 -0.00002 -0.00002 3.24258 R3 2.56453 -0.00002 0.00001 -0.00003 -0.00002 2.56451 R4 2.53968 -0.00000 -0.00000 0.00001 0.00000 2.53968 R5 2.65098 0.00005 -0.00003 0.00013 0.00010 2.65107 R6 1.84569 0.00014 -0.00005 0.00020 0.00015 1.84584 R7 2.54910 -0.00002 0.00002 -0.00005 -0.00003 2.54907 R8 2.54401 -0.00000 -0.00002 0.00003 0.00001 2.54402 R9 2.72203 -0.00000 -0.00003 0.00006 0.00003 2.72206 R10 2.49697 -0.00001 0.00001 -0.00002 -0.00001 2.49697 R11 2.56636 0.00003 -0.00002 0.00005 0.00004 2.56640 R12 2.49459 -0.00002 0.00002 -0.00004 -0.00001 2.49458 R13 2.46283 0.00001 -0.00001 0.00003 0.00002 2.46285 R14 2.60020 -0.00001 -0.00000 -0.00000 -0.00001 2.60019 R15 2.19753 0.00004 -0.00001 0.00003 0.00002 2.19755 R16 2.04353 -0.00000 0.00001 -0.00002 -0.00001 2.04352 R17 2.04234 -0.00001 0.00001 -0.00003 -0.00002 2.04233 R18 2.93763 -0.00004 -0.00002 -0.00003 -0.00004 2.93758 R19 2.06158 -0.00002 0.00001 -0.00005 -0.00004 2.06155 R20 2.06236 -0.00001 0.00002 -0.00005 -0.00003 2.06233 R21 2.95373 0.00002 -0.00007 0.00032 0.00025 2.95397 R22 2.87286 0.00001 0.00002 0.00001 0.00003 2.87289 R23 2.89695 -0.00002 0.00000 -0.00002 -0.00002 2.89693 R24 2.83776 -0.00006 -0.00002 0.00000 -0.00001 2.83775 R25 2.06636 -0.00002 0.00002 -0.00006 -0.00005 2.06631 R26 2.06399 -0.00000 0.00000 -0.00001 -0.00000 2.06398 R27 2.06577 -0.00001 0.00001 -0.00002 -0.00002 2.06576 R28 2.06571 -0.00001 -0.00000 -0.00001 -0.00001 2.06571 R29 2.59167 0.00001 0.00000 0.00000 0.00001 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77221 0.00000 -0.00001 0.00002 0.00001 2.77221 R32 2.70164 -0.00003 0.00002 -0.00006 -0.00005 2.70160 R33 2.65062 0.00001 -0.00002 0.00005 0.00003 2.65065 R34 2.65007 0.00002 -0.00002 0.00007 0.00004 2.65012 R35 2.61882 0.00001 0.00000 0.00001 0.00001 2.61882 R36 2.05160 -0.00001 0.00001 -0.00002 -0.00001 2.05159 R37 2.65045 0.00002 -0.00001 0.00004 0.00003 2.65048 R38 2.05072 -0.00001 0.00000 -0.00001 -0.00001 2.05072 R39 2.64869 0.00001 -0.00001 0.00003 0.00002 2.64871 R40 2.62046 0.00000 0.00000 -0.00000 -0.00000 2.62045 R41 2.05084 -0.00000 0.00000 -0.00001 -0.00000 2.05083 R42 2.04981 -0.00000 0.00000 -0.00001 -0.00001 2.04981 R43 2.63537 0.00001 0.00000 0.00001 0.00001 2.63538 R44 2.63899 0.00001 0.00000 0.00001 0.00001 2.63900 R45 2.62243 -0.00001 0.00000 -0.00001 -0.00000 2.62243 R46 2.04650 0.00000 -0.00001 0.00001 0.00001 2.04651 R47 2.62301 0.00002 -0.00001 0.00004 0.00002 2.62304 R48 2.63025 -0.00002 0.00001 -0.00004 -0.00003 2.63022 R49 2.04968 0.00001 -0.00000 0.00001 0.00001 2.04969 R50 2.61973 0.00002 -0.00001 0.00003 0.00002 2.61975 R51 2.05033 -0.00000 0.00000 -0.00001 -0.00000 2.05032 A1 1.56363 -0.00003 0.00001 -0.00005 -0.00004 1.56359 A2 1.85549 0.00004 0.00000 0.00024 0.00024 1.85573 A3 1.91558 0.00003 -0.00005 0.00010 0.00005 1.91563 A4 2.10727 -0.00002 0.00008 -0.00014 -0.00006 2.10721 A5 2.25566 -0.00001 -0.00003 0.00004 0.00001 2.25567 A6 1.78476 -0.00003 0.00009 -0.00016 -0.00007 1.78469 A7 1.78408 -0.00003 0.00007 -0.00014 -0.00006 1.78402 A8 1.96265 -0.00003 -0.00000 -0.00003 -0.00003 1.96261 A9 2.01251 0.00003 -0.00010 0.00018 0.00008 2.01259 A10 2.12080 -0.00001 0.00006 -0.00010 -0.00005 2.12075 A11 2.14984 -0.00001 0.00004 -0.00007 -0.00003 2.14982 A12 1.92777 0.00000 -0.00001 0.00002 0.00001 1.92778 A13 2.14392 -0.00002 0.00001 -0.00007 -0.00006 2.14386 A14 2.21148 0.00002 0.00000 0.00005 0.00005 2.21153 A15 1.94223 -0.00001 -0.00007 0.00008 0.00001 1.94224 A16 1.90722 0.00001 -0.00006 0.00012 0.00006 1.90727 A17 1.86246 0.00001 0.00006 -0.00005 0.00001 1.86247 A18 1.93283 0.00000 -0.00002 0.00003 0.00001 1.93284 A19 1.91832 -0.00000 0.00006 -0.00011 -0.00004 1.91828 A20 1.89901 -0.00000 0.00003 -0.00008 -0.00004 1.89897 A21 1.91890 -0.00000 0.00004 -0.00019 -0.00015 1.91875 A22 1.93007 -0.00004 -0.00006 0.00016 0.00010 1.93017 A23 1.87106 0.00003 0.00000 0.00012 0.00012 1.87118 A24 1.91235 -0.00000 0.00001 -0.00004 -0.00003 1.91232 A25 1.90103 -0.00002 -0.00002 -0.00007 -0.00009 1.90094 A26 1.92989 0.00004 0.00003 0.00002 0.00005 1.92994 A27 1.93833 0.00002 0.00000 -0.00000 0.00000 1.93833 A28 1.91518 -0.00014 0.00004 -0.00024 -0.00020 1.91498 A29 1.88963 0.00006 -0.00005 0.00025 0.00019 1.88982 A30 1.91429 0.00009 -0.00009 0.00025 0.00017 1.91446 A31 1.91043 -0.00004 0.00003 -0.00006 -0.00004 1.91040 A32 1.89533 0.00001 0.00007 -0.00021 -0.00014 1.89519 A33 1.91902 0.00002 -0.00003 0.00014 0.00011 1.91913 A34 1.93111 -0.00001 0.00001 -0.00005 -0.00004 1.93107 A35 1.92795 -0.00003 0.00003 -0.00014 -0.00010 1.92785 A36 1.89858 0.00000 -0.00001 0.00004 0.00003 1.89861 A37 1.89303 0.00001 -0.00001 0.00004 0.00003 1.89305 A38 1.89335 0.00001 0.00001 -0.00003 -0.00002 1.89333 A39 1.98139 0.00004 -0.00001 0.00005 0.00005 1.98143 A40 2.15176 0.00005 0.00002 0.00001 0.00004 2.15180 A41 2.15004 -0.00010 -0.00003 -0.00006 -0.00009 2.14995 A42 1.92657 0.00003 -0.00002 0.00006 0.00005 1.92661 A43 2.10987 -0.00001 0.00000 -0.00004 -0.00004 2.10983 A44 2.24641 -0.00001 0.00001 -0.00003 -0.00002 2.24639 A45 1.99044 -0.00001 0.00001 -0.00003 -0.00002 1.99042 A46 2.08339 -0.00000 -0.00001 0.00002 0.00000 2.08340 A47 2.20928 0.00001 0.00000 0.00001 0.00001 2.20930 A48 2.11642 -0.00000 0.00001 -0.00002 -0.00001 2.11641 A49 2.08929 -0.00000 -0.00000 0.00000 -0.00000 2.08929 A50 2.07747 0.00000 -0.00001 0.00002 0.00002 2.07748 A51 2.10735 -0.00001 0.00000 -0.00001 -0.00001 2.10734 A52 2.09678 0.00001 -0.00001 0.00005 0.00003 2.09681 A53 2.07886 0.00000 0.00001 -0.00003 -0.00002 2.07884 A54 2.08964 -0.00001 0.00002 -0.00004 -0.00002 2.08961 A55 2.10319 -0.00001 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0.99943 0.00000 -0.00011 0.00038 0.00027 0.99970 D63 2.33824 0.00000 -0.00012 -0.00004 -0.00016 2.33808 D64 -0.80379 0.00002 -0.00016 0.00002 -0.00013 -0.80392 D65 -1.81119 -0.00001 -0.00014 -0.00003 -0.00018 -1.81136 D66 1.32997 0.00000 -0.00018 0.00003 -0.00014 1.32983 D67 0.27587 0.00001 -0.00012 -0.00009 -0.00020 0.27566 D68 -2.86616 0.00002 -0.00015 -0.00002 -0.00017 -2.86633 D69 -0.01436 0.00001 0.00008 0.00023 0.00032 -0.01404 D70 3.14035 0.00000 0.00005 0.00011 0.00016 3.14051 D71 3.09899 0.00000 0.00004 -0.00000 0.00004 3.09903 D72 -0.02949 -0.00000 0.00001 -0.00013 -0.00012 -0.02961 D73 2.85552 -0.00001 0.00007 -0.00013 -0.00006 2.85546 D74 -0.28482 -0.00000 0.00006 -0.00006 0.00001 -0.28481 D75 -0.29981 -0.00000 0.00010 0.00000 0.00010 -0.29971 D76 2.84304 0.00000 0.00010 0.00008 0.00018 2.84321 D77 3.13065 0.00000 -0.00001 0.00007 0.00006 3.13071 D78 -0.03236 0.00000 -0.00002 0.00012 0.00010 -0.03226 D79 -0.01219 -0.00000 -0.00001 -0.00001 -0.00002 -0.01220 D80 3.10799 0.00000 -0.00002 0.00004 0.00003 3.10802 D81 -3.13403 -0.00000 0.00001 -0.00007 -0.00006 -3.13409 D82 0.00018 -0.00000 0.00003 -0.00011 -0.00008 0.00010 D83 0.00879 0.00000 0.00001 0.00000 0.00000 0.00879 D84 -3.14019 -0.00000 0.00003 -0.00004 -0.00001 -3.14020 D85 0.00688 0.00000 -0.00000 0.00003 0.00003 0.00691 D86 3.13804 0.00000 -0.00000 0.00001 0.00001 3.13805 D87 -3.11352 -0.00000 0.00001 -0.00002 -0.00001 -3.11353 D88 0.01764 -0.00000 0.00001 -0.00005 -0.00003 0.01761 D89 3.14014 -0.00000 0.00002 -0.00009 -0.00007 3.14007 D90 0.00195 -0.00000 0.00001 -0.00005 -0.00003 0.00191 D91 0.00889 -0.00000 0.00001 -0.00006 -0.00005 0.00885 D92 -3.12929 0.00000 0.00001 -0.00002 -0.00001 -3.12930 D93 3.13971 0.00000 -0.00002 0.00008 0.00006 3.13977 D94 0.00107 0.00000 -0.00002 0.00006 0.00004 0.00111 D95 -0.00529 0.00000 -0.00001 0.00004 0.00002 -0.00527 D96 3.13925 0.00000 -0.00001 0.00002 0.00001 3.13926 D97 -0.00015 -0.00000 0.00000 -0.00001 -0.00001 -0.00016 D98 -3.13430 0.00000 -0.00002 0.00002 0.00001 -3.13429 D99 3.13847 0.00000 0.00001 0.00000 0.00001 3.13848 D100 0.00432 0.00000 -0.00002 0.00004 0.00002 0.00434 D101 -3.10126 -0.00000 -0.00005 0.00005 0.00001 -3.10125 D102 0.03010 0.00000 -0.00003 0.00011 0.00008 0.03018 D103 0.00026 -0.00000 -0.00006 0.00004 -0.00002 0.00024 D104 3.13162 0.00000 -0.00004 0.00010 0.00005 3.13167 D105 -0.03093 -0.00000 0.00001 -0.00001 -0.00000 -0.03093 D106 3.09929 -0.00000 0.00005 -0.00006 -0.00001 3.09928 D107 -3.13151 0.00000 0.00002 0.00001 0.00003 -3.13148 D108 -0.00129 0.00000 0.00006 -0.00004 0.00002 -0.00127 D109 3.14033 0.00000 0.00001 0.00003 0.00005 3.14038 D110 0.00109 0.00000 0.00002 -0.00004 -0.00002 0.00108 D111 0.00907 -0.00000 -0.00000 -0.00003 -0.00003 0.00904 D112 -3.13017 -0.00000 0.00001 -0.00010 -0.00009 -3.13026 D113 -3.14065 0.00000 0.00002 -0.00003 -0.00001 -3.14066 D114 -0.00035 -0.00000 0.00001 -0.00005 -0.00004 -0.00040 D115 -0.00142 0.00000 0.00001 0.00004 0.00005 -0.00137 D116 3.13888 0.00000 -0.00000 0.00002 0.00002 3.13890 D117 0.00039 -0.00000 -0.00000 -0.00005 -0.00005 0.00034 D118 3.14142 -0.00000 -0.00000 -0.00005 -0.00005 3.14137 D119 -3.13989 -0.00000 0.00001 -0.00002 -0.00002 -3.13990 D120 0.00114 -0.00000 0.00001 -0.00002 -0.00002 0.00112 D121 3.13138 -0.00000 0.00001 -0.00000 0.00001 3.13139 D122 0.00097 0.00000 -0.00003 0.00005 0.00002 0.00099 D123 -0.00966 -0.00000 0.00001 -0.00000 0.00000 -0.00965 D124 -3.14006 -0.00000 -0.00004 0.00005 0.00001 -3.14005 Item Value Threshold Converged? Maximum Force 0.000141 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.002093 0.000006 NO RMS Displacement 0.000539 0.000004 NO Predicted change in Energy=-2.696300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995921 7.974822 6.694508 2 9 0 -2.036961 10.788273 2.824874 3 9 0 2.440994 9.510055 0.034976 4 8 0 1.048864 8.397620 4.482264 5 7 0 1.088391 11.140730 5.107217 6 7 0 2.085422 10.850681 5.968237 7 7 0 2.745987 12.431910 4.488986 8 7 0 -0.526141 7.362340 6.472979 9 7 0 3.814092 4.283239 11.925481 10 6 0 3.052411 11.652239 5.557910 11 6 0 1.501610 12.075092 4.230536 12 6 0 -0.147334 10.401086 5.135696 13 6 0 -0.088007 9.166825 4.192535 14 6 0 -1.386931 8.314179 4.363733 15 6 0 -1.368604 7.090930 3.439942 16 6 0 -1.515548 7.867895 5.791775 17 6 0 -2.201181 7.294450 8.054576 18 6 0 -0.886173 7.038660 7.760955 19 6 0 3.018524 4.754948 11.220579 20 6 0 0.114771 6.460117 8.663987 21 6 0 -0.088506 6.428415 10.051480 22 6 0 0.858583 5.867670 10.893553 23 6 0 2.038078 5.332662 10.355249 24 6 0 2.256958 5.368150 8.971263 25 6 0 1.300726 5.928059 8.137585 26 6 0 0.049129 9.649354 2.757413 27 6 0 1.189999 9.339449 2.017659 28 6 0 1.330732 9.823060 0.724559 29 6 0 0.366744 10.619501 0.121986 30 6 0 -0.776795 10.935636 0.849747 31 6 0 -0.914785 10.449925 2.140833 32 1 0 4.012937 11.679090 6.053953 33 1 0 0.870202 12.458397 3.441596 34 1 0 0.878761 7.969960 5.343811 35 1 0 -2.245794 8.944257 4.116803 36 1 0 -2.739139 7.100262 8.971796 37 1 0 -0.985769 6.863230 10.481016 38 1 0 0.698814 5.848164 11.966743 39 1 0 3.172053 4.954935 8.559401 40 1 0 1.462081 5.951953 7.065209 41 1 0 1.965540 8.728741 2.463068 42 1 0 0.512641 10.981273 -0.890089 43 1 0 -1.562993 11.554287 0.429800 44 1 0 -0.969131 11.061850 4.856135 45 1 0 -0.293813 10.074332 6.166615 46 1 0 -0.483956 6.483467 3.643207 47 1 0 -2.260019 6.477492 3.595044 48 1 0 -1.340899 7.403350 2.392781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879465 0.000000 3 F 8.733061 5.428577 0.000000 4 O 4.629587 4.240811 4.791023 0.000000 5 N 5.405929 3.886018 5.496932 2.813677 0.000000 6 N 5.883713 5.184463 6.093217 3.049603 1.348908 7 N 7.596017 5.324228 5.335584 4.376730 2.190201 8 N 2.554217 5.227644 7.407055 2.741422 4.329925 9 N 9.347039 12.624236 13.060976 8.942935 10.047057 10 C 7.169210 5.841030 5.955299 3.970360 2.078976 11 C 6.565908 4.019113 5.006454 3.713778 1.346236 12 C 4.053530 3.010066 5.788845 2.423168 1.440451 13 C 4.017052 2.880627 4.878416 1.402888 2.473227 14 C 2.852460 2.985258 5.900954 2.440105 3.830062 15 C 3.744545 3.807276 5.653229 2.939052 5.021703 16 C 1.737201 4.195591 7.175768 2.927736 4.237991 17 C 1.715897 6.291546 9.527469 4.953907 5.856797 18 C 2.542587 6.304666 8.767473 4.042395 5.269555 19 C 8.186968 11.508553 12.168085 7.909077 9.048581 20 C 3.981154 7.580114 9.443160 4.702474 5.958749 21 C 4.702521 8.661909 10.780781 6.015609 6.930854 22 C 6.076946 9.884336 11.561993 6.895033 7.831964 23 C 6.761892 10.152644 11.140960 6.698095 7.885265 24 C 6.290556 9.251679 9.851216 5.548720 7.044081 25 C 4.973217 7.936419 8.932144 4.418546 6.033255 26 C 5.251391 2.377700 3.626580 2.354022 2.970832 27 C 6.423165 3.628217 2.350559 2.642204 3.577751 28 C 7.601065 4.084643 1.343942 4.028855 4.582867 29 C 7.842187 3.621033 2.353924 4.941060 5.064088 30 C 6.917526 2.347522 3.612520 4.792675 4.652637 31 C 5.585089 1.357082 4.071761 3.681056 3.645457 32 H 7.953365 6.915329 6.588156 4.692972 3.120755 33 H 6.755057 3.408996 4.771287 4.195810 2.134981 34 H 4.103361 4.773820 5.744231 0.976776 3.186487 35 H 2.854305 2.261214 6.240787 3.359635 4.113661 36 H 2.452924 7.202717 10.606961 6.015647 6.775717 37 H 4.428769 8.667611 11.307879 6.517600 7.174738 38 H 6.780133 10.745366 12.602051 7.914524 8.672722 39 H 7.116280 9.697755 9.692749 5.743088 7.383988 40 H 4.909501 7.322139 7.939933 3.581011 5.558487 41 H 6.564264 4.515815 2.594637 2.242116 3.684915 42 H 8.881152 4.509841 2.595915 5.985397 6.026988 43 H 7.356114 2.558867 4.512946 5.762708 5.392503 44 H 4.125195 2.311087 6.105784 3.363065 2.074285 45 H 3.462369 3.836080 6.737550 2.729686 2.042062 46 H 4.224280 4.648962 5.543907 2.591821 5.128908 47 H 3.519975 4.384718 6.630992 3.927182 5.936691 48 H 4.644409 3.482658 4.929519 3.326481 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.263805 0.000000 8 N 4.386747 6.351660 0.000000 9 N 9.033734 11.083463 7.618941 0.000000 10 C 1.321337 1.358080 5.660973 9.768740 0.000000 11 C 2.204455 1.320072 5.599139 11.192530 2.084637 12 C 2.424966 3.593576 3.341527 9.961031 3.461505 13 C 3.272962 4.333611 2.940843 9.943553 4.231283 14 C 4.589718 5.835444 2.468983 10.023929 5.681238 15 C 5.697218 6.823226 3.159545 10.331884 6.696021 16 C 4.679224 6.378728 1.303284 8.881282 5.936514 17 C 5.947651 7.973794 2.304737 7.761109 7.268005 18 C 5.155164 7.279115 1.375962 6.857704 6.453756 19 C 8.100354 10.213930 6.473240 1.162895 8.924101 20 C 5.516121 7.747015 2.454646 5.390837 6.725740 21 C 6.399631 8.661273 3.724165 4.831556 7.572706 22 C 7.112965 9.363227 4.867543 3.508608 8.169652 23 C 7.049586 9.236531 5.076104 2.592517 7.998775 24 C 6.253458 8.380135 4.238379 3.511282 7.195380 25 C 5.436362 7.596127 2.857537 4.834314 6.518387 26 C 3.987363 4.244290 4.400773 11.270475 4.568810 27 C 4.323502 4.253454 5.167589 11.428739 4.620709 28 C 5.396454 4.793741 6.522841 12.740382 5.447141 29 C 6.098029 5.293044 7.193154 13.833110 6.150498 30 C 5.865018 5.281372 6.667234 13.711401 6.110903 31 C 4.879638 4.779471 5.334015 12.495184 5.372208 32 H 2.099744 2.149656 6.277989 9.445263 1.081383 33 H 3.231938 2.148557 6.091704 12.143970 3.144950 34 H 3.185042 4.911848 1.902098 8.094842 4.281328 35 H 5.081505 6.100830 3.318318 10.928072 6.122168 36 H 6.809067 8.866153 3.348153 7.720409 8.118939 37 H 6.759967 8.991141 4.065062 5.637508 7.967338 38 H 7.932839 10.171208 5.828780 3.486496 8.961018 39 H 6.531058 8.523788 4.881126 3.491974 7.340105 40 H 5.058600 7.090499 2.508576 5.651443 6.106911 41 H 4.099172 4.292656 4.914765 10.616821 4.393879 42 H 7.037565 6.002218 8.269856 14.832466 6.962565 43 H 6.669353 5.984523 7.427482 14.626409 6.899931 44 H 3.257553 3.976678 4.061625 10.899745 4.124785 45 H 2.510544 4.196785 2.739112 9.142000 3.749338 46 H 5.574947 6.821426 2.963412 9.586985 6.548907 47 H 6.606034 7.830346 3.474450 10.540671 7.671556 48 H 6.033875 6.810516 4.160953 11.277473 6.882751 11 12 13 14 15 11 C 0.000000 12 C 2.518060 0.000000 13 C 3.314565 1.554501 0.000000 14 C 4.744036 2.547098 1.563176 0.000000 15 C 5.805604 3.914615 2.552580 1.532991 0.000000 16 C 5.407515 2.952881 2.506524 1.501671 2.481205 17 C 7.154612 4.731737 4.784000 3.914738 4.693554 18 C 6.597803 4.329409 4.230813 3.663172 4.348174 19 C 10.234560 8.884106 8.860507 8.893396 9.232660 20 C 7.287438 5.296110 5.230801 4.917809 5.467081 21 C 8.264189 6.320642 6.467313 6.131271 6.766832 22 C 9.129149 7.397071 7.528885 7.325728 7.874836 23 C 9.124707 7.596624 7.563074 7.517872 7.906862 24 C 8.247915 6.769243 6.539498 6.571632 6.834338 25 C 7.286385 5.578190 5.289765 5.211433 5.526793 26 C 3.188102 2.501984 1.520268 2.534803 3.003556 27 C 3.532374 3.554953 2.528474 3.632604 3.691230 28 C 4.170458 4.687954 3.803987 4.786021 4.703643 29 C 4.504093 5.044727 4.345852 5.136371 5.145006 30 C 4.233110 4.364782 3.844132 4.426330 4.673447 31 C 3.584270 3.092017 2.557222 3.118592 3.629942 32 H 3.128647 4.447960 5.156946 6.583164 7.539579 33 H 1.080752 2.852697 3.509490 4.808277 5.815665 34 H 4.298770 2.646990 1.921604 2.492469 3.073770 35 H 4.884475 2.750278 2.170557 1.093444 2.159264 36 H 8.075421 5.685821 5.842989 4.953414 5.699110 37 H 8.509938 6.464662 6.757035 6.299789 7.055149 38 H 9.963333 8.252773 8.489459 8.260588 8.861434 39 H 8.498593 7.238829 6.887491 7.047871 7.168605 40 H 6.747574 5.109601 4.581532 4.582025 4.738418 41 H 3.812773 3.795248 2.720298 3.876009 3.840993 42 H 5.328724 6.089521 5.430107 6.190671 6.117436 43 H 4.910053 5.047713 4.694010 5.099522 5.387049 44 H 2.742734 1.090923 2.192684 2.822537 4.234783 45 H 3.312852 1.091339 2.182411 2.746531 4.182177 46 H 5.962693 4.205779 2.767481 2.164723 1.092214 47 H 6.773982 4.715044 3.508154 2.174071 1.093153 48 H 5.769087 4.234926 2.814018 2.171722 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.432941 0.000000 18 C 2.227423 1.371455 0.000000 19 C 7.727881 6.611956 5.694821 0.000000 20 C 3.590178 2.535966 1.466992 4.227948 0.000000 21 C 4.717376 3.033322 2.501035 3.717649 1.402663 22 C 5.972063 4.411083 3.772077 2.451619 2.423884 23 C 6.315137 5.207017 4.265212 1.429623 2.798327 24 C 5.530793 4.942262 3.759617 2.452635 2.424000 25 C 4.146949 3.759956 2.481494 3.719121 1.402382 26 C 3.850865 6.218473 5.720660 10.217519 6.712910 27 C 4.871284 7.219868 6.526069 10.442935 7.322592 28 C 6.131937 8.520412 7.885329 11.777131 8.707609 29 C 6.577299 8.976424 8.529131 12.829797 9.504197 30 C 5.863483 8.197357 7.934934 12.655414 9.049172 31 C 4.511892 6.825261 6.574444 11.416893 7.715575 32 H 6.719977 7.864021 6.960512 8.696357 7.017525 33 H 5.682240 7.574914 7.149494 11.156656 7.988955 34 H 2.437992 4.158197 3.134469 7.032161 3.726510 35 H 2.120695 4.269650 4.331249 9.784017 5.693865 36 H 3.492703 1.080926 2.214366 6.611218 2.940975 37 H 4.824832 2.747870 2.727532 4.585429 2.162240 38 H 6.863886 5.080036 4.649528 2.670755 3.409368 39 H 6.174033 5.882161 4.631265 2.673094 3.409323 40 H 3.762810 4.025001 2.679419 4.595915 2.151643 41 H 4.892782 7.119249 6.249499 9.674389 6.857361 42 H 7.645520 10.048110 9.609445 13.846113 10.577312 43 H 6.507112 8.757322 8.636828 13.552203 9.826866 44 H 3.372736 5.093258 4.962955 9.807372 6.070463 45 H 2.549805 3.863960 3.479671 8.050463 4.412069 46 H 2.756295 4.802783 4.174429 8.524770 5.056407 47 H 2.704271 4.534127 4.422349 9.432865 5.597688 48 H 3.435035 5.727815 5.399728 10.195519 6.506665 21 22 23 24 25 21 C 0.000000 22 C 1.385821 0.000000 23 C 2.411495 1.402573 0.000000 24 C 2.791457 2.429027 1.401637 0.000000 25 C 2.417295 2.791862 2.411684 1.386685 0.000000 26 C 7.974761 9.008503 8.961968 7.862261 6.660390 27 C 8.640080 9.536487 9.289187 8.078504 7.007378 28 C 10.026430 10.921377 10.649610 9.418717 8.374061 29 C 10.787368 11.783398 11.638888 10.462280 9.334441 30 C 10.269405 11.368236 11.387335 10.303377 9.083199 31 C 8.912554 10.037530 10.118420 9.085106 7.830505 32 H 7.769920 8.194162 7.916968 7.170922 6.691187 33 H 8.998354 9.948341 9.996931 9.097907 8.054998 34 H 5.047189 5.934617 5.780474 4.671965 3.486057 35 H 6.797334 8.063926 8.385308 7.525231 6.151581 36 H 2.939890 4.260990 5.278272 5.287835 4.288412 37 H 1.085655 2.136109 3.391475 3.876841 3.405036 38 H 2.150533 1.085192 2.157842 3.410443 3.876999 39 H 3.876685 3.410790 2.157232 1.085254 2.150991 40 H 3.398404 3.876536 3.397007 2.146089 1.084711 41 H 8.191129 8.971296 8.592156 7.330423 6.362857 42 H 11.866248 12.850013 12.676411 11.480246 10.375691 43 H 11.001154 12.152850 12.255238 11.216813 9.963196 44 H 7.016825 8.171320 8.491594 7.730469 6.501998 45 H 5.331701 6.431793 6.742833 6.043230 4.859924 46 H 6.420699 7.399266 7.261991 6.094647 4.867546 47 H 6.812007 7.960263 8.092258 7.108970 5.797884 48 H 7.821423 8.913987 8.894163 7.769365 6.492877 26 27 28 29 30 26 C 0.000000 27 C 1.394583 0.000000 28 C 2.409392 1.387729 0.000000 29 C 2.826224 2.431020 1.388051 0.000000 30 C 2.444557 2.789284 2.386455 1.391854 0.000000 31 C 1.396501 2.382948 2.727844 2.397251 1.386311 32 H 5.540647 5.452942 6.248320 7.043131 7.111822 33 H 3.005493 3.443502 3.813054 3.828162 3.427694 34 H 3.193447 3.610492 4.997573 5.877898 5.633179 35 H 2.758945 4.045647 5.007109 5.058691 4.098439 36 H 7.272611 8.295307 9.591370 10.017519 9.193942 37 H 8.275720 9.082623 10.455392 11.101728 10.458944 38 H 9.984132 10.555312 11.940930 12.773965 12.314519 39 H 8.090321 8.120769 9.406054 10.542630 10.526203 40 H 5.850155 6.084975 7.430112 8.437661 8.275363 41 H 2.146345 1.082967 2.150099 3.407607 3.872155 42 H 3.910642 3.407256 2.148911 1.084647 2.166047 43 H 3.412548 3.873727 3.384918 2.166208 1.084984 44 H 2.727019 3.960486 4.888137 4.938866 4.012987 45 H 3.452662 4.467168 5.684915 6.105006 5.407791 46 H 3.330414 3.687977 4.792127 5.498134 5.264123 47 H 4.011796 4.752007 5.685596 6.009847 5.441660 48 H 2.666396 3.208526 3.971847 4.291408 3.895665 31 32 33 34 35 31 C 0.000000 32 H 6.411381 0.000000 33 H 2.985318 4.160350 0.000000 34 H 4.430135 4.907648 4.874891 0.000000 35 H 2.818347 7.099548 4.744946 3.495375 0.000000 36 H 7.823718 8.664295 8.504120 5.196908 5.216768 37 H 9.078991 8.232767 9.181718 5.576038 6.813336 38 H 10.969430 8.941152 10.789007 6.956840 8.937453 39 H 9.385903 7.224861 9.369759 4.968862 8.062533 40 H 7.080305 6.350560 7.470924 2.715848 5.603153 41 H 3.370842 5.078469 4.008443 3.171043 4.529527 42 H 3.392103 7.807608 4.590560 6.932788 6.068555 43 H 2.137153 7.920711 3.976024 6.554163 4.568639 44 H 2.783931 5.161081 2.708211 3.634875 2.580830 45 H 4.090672 4.597395 3.803213 2.545647 3.047791 46 H 4.263277 7.282050 6.129779 2.637938 3.063308 47 H 4.438987 8.511923 6.752264 3.890705 2.521382 48 H 3.086530 7.768506 5.616269 3.735842 2.483038 36 37 38 39 40 36 H 0.000000 37 H 2.325562 0.000000 38 H 4.728316 2.464866 0.000000 39 H 6.301959 4.962023 4.304038 0.000000 40 H 4.754360 4.300015 4.961691 2.480052 0.000000 41 H 8.194479 8.745161 10.011101 7.270664 5.398493 42 H 11.085716 12.186285 13.844912 11.518771 9.459506 43 H 9.705016 11.107031 13.068154 11.491845 9.195970 44 H 5.980449 7.019115 8.973589 8.255785 6.074689 45 H 4.763795 5.422548 7.244810 6.629168 4.569972 46 H 5.818947 6.866707 8.431121 6.314410 3.972362 47 H 5.433862 7.013495 8.901465 7.514680 5.115883 48 H 6.732784 8.114025 9.911598 8.024255 5.638691 41 42 43 44 45 41 H 0.000000 42 H 4.292840 0.000000 43 H 4.956655 2.525611 0.000000 44 H 4.447747 5.934748 4.493062 0.000000 45 H 4.542197 7.160306 6.059054 1.774431 0.000000 46 H 3.526190 6.463300 6.099469 4.761111 4.392955 47 H 4.919842 6.934559 6.023161 4.926772 4.839029 48 H 3.562883 5.197535 4.597053 4.426166 4.740502 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.773162 1.774101 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334001 0.0738451 0.0661190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.1961804896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.1418092979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000680 -0.000034 0.000066 Rot= 1.000000 0.000002 0.000013 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2443. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3088 751. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413376 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006549 0.000013464 0.000008864 2 9 0.000008877 -0.000008455 -0.000007217 3 9 -0.000001279 0.000004194 0.000003514 4 8 -0.000016917 -0.000001817 -0.000037582 5 7 -0.000007432 0.000000026 -0.000019109 6 7 -0.000009360 0.000020834 0.000010364 7 7 -0.000010521 0.000016366 -0.000001230 8 7 0.000042533 0.000022611 -0.000014860 9 7 0.000022743 0.000012462 0.000009120 10 6 0.000004571 -0.000025581 0.000010321 11 6 0.000007106 0.000001636 -0.000001020 12 6 -0.000003908 -0.000018807 -0.000001439 13 6 0.000033025 0.000030424 -0.000001418 14 6 -0.000040912 -0.000039308 -0.000028568 15 6 0.000028233 0.000009158 0.000003468 16 6 0.000002577 0.000011013 -0.000003048 17 6 -0.000004183 -0.000008872 -0.000018867 18 6 0.000006096 0.000003642 0.000007461 19 6 -0.000038953 -0.000022393 -0.000008534 20 6 -0.000000417 -0.000000190 -0.000002233 21 6 -0.000008559 0.000004499 -0.000008934 22 6 0.000011585 -0.000006299 0.000014334 23 6 0.000006580 0.000015931 -0.000001081 24 6 0.000016020 -0.000005283 0.000002758 25 6 -0.000009744 0.000004270 -0.000001021 26 6 -0.000010461 -0.000002526 0.000016663 27 6 0.000001915 0.000004943 -0.000006500 28 6 0.000017402 -0.000005744 0.000003652 29 6 -0.000011829 0.000000735 0.000009965 30 6 0.000002758 0.000005894 -0.000013075 31 6 -0.000004353 0.000004640 0.000016021 32 1 -0.000002421 0.000003684 0.000002084 33 1 -0.000012887 -0.000004730 0.000006263 34 1 -0.000034541 -0.000025087 0.000053655 35 1 0.000002206 -0.000008208 0.000003923 36 1 -0.000001849 -0.000007319 -0.000004078 37 1 -0.000000014 -0.000004850 -0.000001347 38 1 -0.000002124 0.000000203 -0.000004203 39 1 -0.000002678 0.000004421 0.000000981 40 1 0.000000858 -0.000001832 -0.000000281 41 1 0.000003040 0.000000075 0.000001039 42 1 0.000001467 0.000002830 -0.000001472 43 1 0.000004556 -0.000000769 -0.000003306 44 1 0.000001629 -0.000006976 0.000006641 45 1 -0.000002156 -0.000002022 0.000003522 46 1 0.000003193 -0.000000412 -0.000002218 47 1 0.000000732 0.000001261 -0.000004144 48 1 0.000001250 0.000008265 0.000002178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053655 RMS 0.000013490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102602 RMS 0.000015233 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.35D-07 DEPred=-2.70D-07 R= 8.71D-01 Trust test= 8.71D-01 RLast= 2.59D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00215 0.00327 0.00340 0.00822 0.00999 Eigenvalues --- 0.01146 0.01194 0.01291 0.01625 0.01662 Eigenvalues --- 0.01739 0.01804 0.01916 0.02054 0.02066 Eigenvalues --- 0.02120 0.02133 0.02138 0.02169 0.02170 Eigenvalues --- 0.02179 0.02187 0.02199 0.02205 0.02206 Eigenvalues --- 0.02217 0.02230 0.02232 0.02243 0.02246 Eigenvalues --- 0.02319 0.02358 0.02444 0.02513 0.02578 Eigenvalues --- 0.03142 0.03402 0.04538 0.04735 0.05061 Eigenvalues --- 0.05456 0.05564 0.05652 0.05733 0.05955 Eigenvalues --- 0.07061 0.08249 0.08519 0.09459 0.12585 Eigenvalues --- 0.15212 0.15801 0.15954 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16015 0.16031 0.16083 0.16507 0.18101 Eigenvalues --- 0.19130 0.19768 0.21141 0.22038 0.22361 Eigenvalues --- 0.22422 0.22920 0.23342 0.23518 0.23824 Eigenvalues --- 0.24126 0.24342 0.24654 0.24891 0.24971 Eigenvalues --- 0.24996 0.25010 0.25251 0.25613 0.25882 Eigenvalues --- 0.26758 0.28075 0.29124 0.30171 0.30620 Eigenvalues --- 0.30784 0.31940 0.33250 0.34436 0.34482 Eigenvalues --- 0.34498 0.34583 0.34742 0.34972 0.35286 Eigenvalues --- 0.35360 0.35367 0.35391 0.35428 0.35434 Eigenvalues --- 0.35638 0.35881 0.35901 0.35970 0.36193 Eigenvalues --- 0.39743 0.40978 0.41385 0.41688 0.42317 Eigenvalues --- 0.42941 0.43467 0.45365 0.46080 0.46252 Eigenvalues --- 0.46554 0.46787 0.46858 0.47090 0.47489 Eigenvalues --- 0.47771 0.47848 0.48281 0.50361 0.52122 Eigenvalues --- 0.52349 0.53396 0.54207 0.56068 0.59369 Eigenvalues --- 0.63480 0.64188 1.26064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.82431607D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82733 0.20150 0.15469 -0.18503 -0.01006 RFO-DIIS coefs: -0.02570 -0.03153 0.01599 0.01576 0.03703 Iteration 1 RMS(Cart)= 0.00105493 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28283 -0.00001 0.00003 -0.00008 -0.00005 3.28278 R2 3.24258 -0.00000 -0.00000 -0.00000 -0.00000 3.24257 R3 2.56451 -0.00001 0.00001 -0.00003 -0.00002 2.56449 R4 2.53968 -0.00000 -0.00003 0.00001 -0.00001 2.53967 R5 2.65107 -0.00002 -0.00009 0.00006 -0.00003 2.65105 R6 1.84584 0.00006 -0.00009 0.00029 0.00019 1.84603 R7 2.54907 -0.00000 0.00005 -0.00008 -0.00003 2.54904 R8 2.54402 -0.00001 -0.00003 0.00002 -0.00000 2.54401 R9 2.72206 -0.00001 0.00000 -0.00003 -0.00003 2.72203 R10 2.49697 -0.00001 0.00001 -0.00002 -0.00001 2.49696 R11 2.56640 0.00002 -0.00001 0.00005 0.00004 2.56644 R12 2.49458 0.00000 0.00005 -0.00007 -0.00002 2.49456 R13 2.46285 0.00001 -0.00000 0.00005 0.00004 2.46289 R14 2.60019 -0.00000 0.00002 -0.00002 0.00001 2.60020 R15 2.19755 0.00002 0.00000 0.00002 0.00002 2.19757 R16 2.04352 0.00000 0.00002 -0.00003 -0.00001 2.04351 R17 2.04233 0.00000 0.00000 -0.00000 -0.00000 2.04232 R18 2.93758 -0.00002 0.00007 -0.00013 -0.00006 2.93752 R19 2.06155 -0.00001 -0.00002 -0.00001 -0.00003 2.06152 R20 2.06233 0.00000 0.00000 -0.00001 -0.00001 2.06233 R21 2.95397 -0.00005 -0.00015 0.00021 0.00007 2.95404 R22 2.87289 -0.00002 0.00004 -0.00013 -0.00009 2.87280 R23 2.89693 -0.00002 -0.00001 -0.00006 -0.00007 2.89686 R24 2.83775 -0.00003 0.00001 -0.00001 -0.00000 2.83775 R25 2.06631 -0.00001 -0.00000 -0.00003 -0.00003 2.06628 R26 2.06398 -0.00000 0.00000 -0.00001 -0.00000 2.06398 R27 2.06576 -0.00000 -0.00002 0.00002 -0.00000 2.06576 R28 2.06571 -0.00000 0.00002 -0.00002 -0.00000 2.06570 R29 2.59167 0.00001 -0.00000 -0.00001 -0.00001 2.59167 R30 2.04265 -0.00000 0.00001 -0.00002 -0.00000 2.04265 R31 2.77221 -0.00000 -0.00000 0.00000 0.00000 2.77222 R32 2.70160 -0.00001 -0.00003 0.00000 -0.00003 2.70157 R33 2.65065 -0.00000 0.00004 -0.00003 0.00000 2.65065 R34 2.65012 -0.00000 0.00005 -0.00005 0.00001 2.65013 R35 2.61882 0.00001 -0.00004 0.00006 0.00002 2.61884 R36 2.05159 -0.00000 -0.00000 -0.00001 -0.00001 2.05158 R37 2.65048 -0.00000 0.00005 -0.00005 -0.00000 2.65048 R38 2.05072 -0.00000 0.00001 -0.00002 -0.00001 2.05070 R39 2.64871 0.00000 0.00002 -0.00002 0.00000 2.64871 R40 2.62045 0.00001 -0.00004 0.00005 0.00001 2.62047 R41 2.05083 -0.00000 0.00002 -0.00003 -0.00001 2.05082 R42 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04980 R43 2.63538 0.00001 0.00002 -0.00002 0.00000 2.63538 R44 2.63900 -0.00000 -0.00002 0.00000 -0.00001 2.63899 R45 2.62243 -0.00001 0.00002 -0.00004 -0.00001 2.62241 R46 2.04651 0.00000 -0.00000 0.00001 0.00001 2.04652 R47 2.62304 0.00001 0.00002 0.00000 0.00002 2.62306 R48 2.63022 -0.00001 -0.00001 -0.00001 -0.00002 2.63020 R49 2.04969 0.00000 0.00000 0.00000 0.00001 2.04970 R50 2.61975 0.00001 -0.00000 0.00003 0.00003 2.61977 R51 2.05032 -0.00000 0.00000 -0.00001 -0.00001 2.05032 A1 1.56359 -0.00001 0.00004 -0.00006 -0.00001 1.56357 A2 1.85573 -0.00004 -0.00031 0.00012 -0.00019 1.85555 A3 1.91563 0.00001 -0.00011 0.00016 0.00005 1.91567 A4 2.10721 -0.00000 0.00011 -0.00012 -0.00002 2.10719 A5 2.25567 -0.00000 0.00001 -0.00002 -0.00001 2.25566 A6 1.78469 0.00000 0.00023 -0.00028 -0.00005 1.78463 A7 1.78402 -0.00000 0.00018 -0.00023 -0.00004 1.78398 A8 1.96261 -0.00002 -0.00003 0.00004 0.00001 1.96263 A9 2.01259 -0.00000 -0.00026 0.00031 0.00005 2.01264 A10 2.12075 0.00000 0.00013 -0.00016 -0.00002 2.12073 A11 2.14982 0.00000 0.00013 -0.00016 -0.00003 2.14979 A12 1.92778 0.00000 -0.00004 0.00004 0.00000 1.92778 A13 2.14386 -0.00001 -0.00004 -0.00005 -0.00009 2.14377 A14 2.21153 0.00001 0.00008 0.00000 0.00008 2.21161 A15 1.94224 -0.00000 -0.00004 0.00007 0.00003 1.94227 A16 1.90727 -0.00000 0.00002 -0.00006 -0.00003 1.90724 A17 1.86247 0.00000 0.00012 -0.00008 0.00003 1.86251 A18 1.93284 0.00000 -0.00006 0.00004 -0.00002 1.93282 A19 1.91828 0.00000 0.00004 -0.00003 0.00002 1.91830 A20 1.89897 -0.00000 -0.00008 0.00005 -0.00003 1.89894 A21 1.91875 0.00002 0.00013 -0.00008 0.00005 1.91880 A22 1.93017 -0.00005 -0.00027 0.00010 -0.00018 1.93000 A23 1.87118 0.00001 0.00006 0.00001 0.00007 1.87125 A24 1.91232 -0.00001 -0.00006 -0.00000 -0.00006 1.91226 A25 1.90094 -0.00001 0.00005 -0.00002 0.00004 1.90098 A26 1.92994 0.00003 0.00009 -0.00000 0.00009 1.93003 A27 1.93833 0.00001 -0.00009 -0.00002 -0.00011 1.93822 A28 1.91498 -0.00010 -0.00028 -0.00016 -0.00044 1.91454 A29 1.88982 0.00004 0.00011 0.00009 0.00021 1.89003 A30 1.91446 0.00006 0.00009 0.00017 0.00026 1.91472 A31 1.91040 -0.00002 0.00005 0.00002 0.00007 1.91046 A32 1.89519 0.00002 0.00013 -0.00011 0.00002 1.89521 A33 1.91913 0.00000 -0.00005 0.00012 0.00006 1.91920 A34 1.93107 0.00000 -0.00003 0.00003 0.00001 1.93108 A35 1.92785 -0.00002 0.00005 -0.00020 -0.00015 1.92770 A36 1.89861 0.00000 0.00001 0.00005 0.00006 1.89867 A37 1.89305 0.00000 0.00001 0.00002 0.00003 1.89308 A38 1.89333 0.00000 0.00001 -0.00002 -0.00001 1.89332 A39 1.98143 0.00002 -0.00002 0.00003 0.00001 1.98144 A40 2.15180 0.00004 0.00005 0.00004 0.00009 2.15189 A41 2.14995 -0.00006 -0.00003 -0.00006 -0.00010 2.14986 A42 1.92661 0.00001 -0.00006 0.00011 0.00005 1.92666 A43 2.10983 -0.00001 0.00003 -0.00006 -0.00002 2.10981 A44 2.24639 -0.00001 0.00003 -0.00006 -0.00002 2.24637 A45 1.99042 -0.00000 0.00007 -0.00012 -0.00005 1.99037 A46 2.08340 -0.00000 -0.00004 0.00006 0.00002 2.08342 A47 2.20930 0.00000 -0.00003 0.00005 0.00002 2.20932 A48 2.11641 0.00000 0.00000 -0.00000 -0.00000 2.11641 A49 2.08929 -0.00000 -0.00003 0.00004 0.00001 2.08930 A50 2.07748 -0.00000 0.00003 -0.00003 -0.00000 2.07748 A51 2.10734 0.00000 -0.00002 0.00002 0.00000 2.10734 A52 2.09681 0.00000 0.00003 -0.00002 0.00001 2.09682 A53 2.07884 -0.00000 -0.00001 -0.00000 -0.00001 2.07883 A54 2.08961 -0.00000 -0.00001 0.00000 -0.00001 2.08960 A55 2.10316 -0.00000 -0.00002 0.00001 -0.00001 2.10315 A56 2.09037 0.00000 0.00003 -0.00001 0.00002 2.09039 A57 2.09274 -0.00000 -0.00001 0.00000 -0.00001 2.09273 A58 2.09532 -0.00000 -0.00002 0.00001 -0.00001 2.09531 A59 2.09512 0.00000 0.00004 -0.00001 0.00002 2.09515 A60 2.08998 -0.00000 -0.00002 -0.00000 -0.00002 2.08995 A61 2.09066 0.00000 0.00003 -0.00000 0.00003 2.09069 A62 2.10254 -0.00000 -0.00001 0.00000 -0.00000 2.10254 A63 2.10677 0.00000 -0.00001 0.00002 0.00001 2.10679 A64 2.08120 -0.00000 0.00002 -0.00000 0.00001 2.08122 A65 2.09518 -0.00000 -0.00001 -0.00002 -0.00003 2.09515 A66 2.09902 -0.00001 0.00008 -0.00012 -0.00005 2.09898 A67 2.13706 0.00001 -0.00006 0.00008 0.00003 2.13708 A68 2.04637 0.00000 -0.00001 0.00003 0.00002 2.04639 A69 2.09416 0.00000 0.00001 -0.00001 0.00000 2.09416 A70 2.08632 -0.00000 -0.00002 0.00001 -0.00001 2.08631 A71 2.10266 -0.00000 0.00001 -0.00000 0.00001 2.10266 A72 2.07228 0.00000 0.00001 0.00000 0.00001 2.07230 A73 2.07673 0.00000 0.00001 0.00000 0.00001 2.07674 A74 2.13417 -0.00000 -0.00002 -0.00001 -0.00003 2.13414 A75 2.06454 0.00001 0.00001 0.00003 0.00004 2.06458 A76 2.09790 -0.00000 -0.00002 0.00000 -0.00001 2.09788 A77 2.12075 -0.00000 0.00001 -0.00003 -0.00002 2.12072 A78 2.08192 -0.00000 -0.00000 -0.00002 -0.00002 2.08190 A79 2.12054 -0.00000 0.00001 -0.00004 -0.00002 2.12052 A80 2.08072 0.00001 -0.00001 0.00005 0.00004 2.08077 A81 2.08419 -0.00000 -0.00004 0.00002 -0.00002 2.08417 A82 2.05374 0.00000 0.00002 0.00001 0.00003 2.05377 A83 2.14520 -0.00000 0.00002 -0.00003 -0.00001 2.14520 A84 3.14026 0.00001 -0.00015 0.00031 0.00016 3.14042 A85 3.14412 -0.00004 -0.00036 -0.00075 -0.00111 3.14301 D1 0.00022 -0.00001 -0.00018 0.00017 -0.00001 0.00022 D2 3.14145 0.00000 0.00043 -0.00005 0.00038 -3.14136 D3 0.00772 0.00001 0.00015 -0.00016 -0.00001 0.00771 D4 -3.10793 0.00001 0.00008 -0.00001 0.00007 -3.10786 D5 1.24352 -0.00001 0.00015 -0.00005 0.00010 1.24362 D6 -0.87045 0.00002 0.00032 -0.00005 0.00027 -0.87018 D7 -2.97577 0.00000 0.00033 -0.00011 0.00022 -2.97555 D8 0.01011 -0.00001 -0.00011 -0.00017 -0.00028 0.00983 D9 3.05714 -0.00000 -0.00004 -0.00003 -0.00007 3.05707 D10 -0.01225 0.00000 0.00010 0.00002 0.00011 -0.01214 D11 3.13470 0.00000 0.00001 0.00018 0.00019 3.13490 D12 -3.04886 0.00000 0.00001 -0.00012 -0.00011 -3.04897 D13 0.09809 0.00000 -0.00007 0.00004 -0.00003 0.09806 D14 -1.57435 -0.00000 -0.00006 -0.00009 -0.00015 -1.57451 D15 2.56886 -0.00000 0.00002 -0.00015 -0.00013 2.56874 D16 0.51834 -0.00000 0.00004 -0.00014 -0.00010 0.51824 D17 1.45225 -0.00000 0.00001 0.00008 0.00010 1.45235 D18 -0.68771 0.00000 0.00010 0.00003 0.00012 -0.68759 D19 -2.73824 0.00000 0.00012 0.00004 0.00015 -2.73808 D20 -0.00511 0.00001 0.00010 0.00026 0.00036 -0.00475 D21 3.12895 0.00000 -0.00001 0.00008 0.00007 3.12902 D22 -0.00188 -0.00001 -0.00005 -0.00025 -0.00030 -0.00218 D23 -3.13580 0.00000 0.00006 -0.00006 0.00000 -3.13580 D24 0.00835 0.00000 -0.00003 0.00013 0.00010 0.00844 D25 -3.13887 0.00000 0.00006 -0.00004 0.00002 -3.13885 D26 -0.00819 0.00001 0.00016 -0.00013 0.00003 -0.00817 D27 3.13377 -0.00000 -0.00045 0.00009 -0.00036 3.13341 D28 0.01452 -0.00000 -0.00004 -0.00000 -0.00004 0.01448 D29 -3.13901 -0.00000 -0.00009 0.00007 -0.00002 -3.13903 D30 0.91618 0.00003 0.00141 -0.00004 0.00137 0.91754 D31 3.04083 -0.00002 0.00112 0.00002 0.00114 3.04196 D32 -1.12925 0.00001 0.00122 0.00001 0.00123 -1.12802 D33 3.04135 0.00003 0.00137 -0.00004 0.00133 3.04268 D34 -1.11718 -0.00002 0.00108 0.00002 0.00110 -1.11608 D35 0.99592 0.00000 0.00118 0.00001 0.00120 0.99712 D36 -1.14312 0.00003 0.00126 0.00004 0.00130 -1.14182 D37 0.98153 -0.00002 0.00097 0.00010 0.00107 0.98260 D38 3.09464 0.00000 0.00108 0.00009 0.00116 3.09580 D39 -1.03083 -0.00001 0.00014 -0.00003 0.00011 -1.03072 D40 1.08864 0.00000 0.00000 0.00007 0.00008 1.08872 D41 -3.12880 -0.00001 0.00007 -0.00010 -0.00003 -3.12884 D42 3.13458 -0.00000 0.00019 0.00002 0.00021 3.13479 D43 -1.02913 0.00001 0.00005 0.00012 0.00017 -1.02896 D44 1.03660 -0.00000 0.00012 -0.00005 0.00006 1.03667 D45 1.03909 -0.00001 0.00010 0.00004 0.00015 1.03924 D46 -3.12462 0.00001 -0.00003 0.00014 0.00011 -3.12451 D47 -1.05888 -0.00001 0.00003 -0.00003 0.00000 -1.05888 D48 -0.04000 -0.00002 -0.00010 -0.00008 -0.00018 -0.04018 D49 -3.13935 -0.00002 -0.00026 0.00012 -0.00014 -3.13949 D50 2.03542 0.00001 0.00012 -0.00018 -0.00006 2.03536 D51 -1.06393 0.00001 -0.00004 0.00001 -0.00002 -1.06395 D52 -2.14547 0.00001 0.00014 -0.00020 -0.00006 -2.14553 D53 1.03837 0.00001 -0.00002 -0.00000 -0.00002 1.03835 D54 1.00271 -0.00004 -0.00006 -0.00008 -0.00014 1.00258 D55 3.10040 -0.00004 -0.00010 0.00008 -0.00001 3.10038 D56 -1.08603 -0.00004 -0.00007 -0.00005 -0.00012 -1.08614 D57 -1.11706 0.00004 0.00030 0.00002 0.00031 -1.11675 D58 0.98062 0.00005 0.00026 0.00018 0.00043 0.98106 D59 3.07738 0.00004 0.00028 0.00005 0.00033 3.07771 D60 3.08843 -0.00000 0.00005 0.00004 0.00010 3.08853 D61 -1.09706 0.00000 0.00002 0.00020 0.00022 -1.09685 D62 0.99970 -0.00000 0.00004 0.00007 0.00011 0.99981 D63 2.33808 0.00000 -0.00020 -0.00002 -0.00022 2.33786 D64 -0.80392 0.00002 0.00046 -0.00026 0.00020 -0.80372 D65 -1.81136 -0.00002 -0.00044 -0.00003 -0.00047 -1.81183 D66 1.32983 -0.00000 0.00022 -0.00027 -0.00005 1.32978 D67 0.27566 0.00001 -0.00025 0.00003 -0.00023 0.27544 D68 -2.86633 0.00002 0.00041 -0.00022 0.00019 -2.86614 D69 -0.01404 -0.00001 -0.00010 0.00013 0.00003 -0.01400 D70 3.14051 -0.00001 -0.00004 0.00005 0.00001 3.14052 D71 3.09903 -0.00000 -0.00002 -0.00004 -0.00007 3.09897 D72 -0.02961 -0.00000 0.00003 -0.00012 -0.00009 -0.02969 D73 2.85546 -0.00000 0.00021 -0.00046 -0.00025 2.85521 D74 -0.28481 -0.00000 0.00016 -0.00039 -0.00023 -0.28503 D75 -0.29971 -0.00000 0.00015 -0.00037 -0.00022 -0.29993 D76 2.84321 -0.00000 0.00010 -0.00031 -0.00020 2.84301 D77 3.13071 0.00000 -0.00005 0.00010 0.00005 3.13076 D78 -0.03226 0.00000 -0.00002 0.00008 0.00005 -0.03221 D79 -0.01220 0.00000 0.00000 0.00003 0.00003 -0.01217 D80 3.10802 0.00000 0.00003 0.00001 0.00004 3.10805 D81 -3.13409 -0.00000 0.00005 -0.00009 -0.00004 -3.13414 D82 0.00010 -0.00000 0.00001 -0.00011 -0.00011 -0.00001 D83 0.00879 -0.00000 0.00000 -0.00003 -0.00002 0.00877 D84 -3.14020 -0.00000 -0.00004 -0.00005 -0.00009 -3.14028 D85 0.00691 -0.00000 -0.00001 -0.00001 -0.00002 0.00688 D86 3.13805 -0.00000 0.00003 -0.00005 -0.00001 3.13803 D87 -3.11353 -0.00000 -0.00004 0.00002 -0.00003 -3.11356 D88 0.01761 -0.00000 0.00001 -0.00002 -0.00002 0.01759 D89 3.14007 0.00000 0.00007 -0.00006 0.00002 3.14009 D90 0.00191 0.00000 0.00002 -0.00002 0.00000 0.00192 D91 0.00885 0.00000 0.00003 -0.00002 0.00001 0.00886 D92 -3.12930 0.00000 -0.00002 0.00002 -0.00000 -3.12931 D93 3.13977 -0.00000 -0.00007 0.00006 -0.00001 3.13976 D94 0.00111 -0.00000 -0.00002 0.00003 0.00000 0.00111 D95 -0.00527 -0.00000 -0.00002 0.00002 0.00000 -0.00527 D96 3.13926 0.00000 0.00003 -0.00001 0.00002 3.13928 D97 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D98 -3.13429 0.00000 0.00005 0.00002 0.00007 -3.13422 D99 3.13848 -0.00000 -0.00004 0.00003 -0.00001 3.13847 D100 0.00434 0.00000 -0.00000 0.00006 0.00006 0.00440 D101 -3.10125 0.00000 -0.00008 0.00011 0.00003 -3.10123 D102 0.03018 0.00000 -0.00008 0.00013 0.00005 0.03023 D103 0.00024 -0.00000 0.00007 -0.00008 -0.00001 0.00023 D104 3.13167 0.00000 0.00007 -0.00005 0.00001 3.13169 D105 -0.03093 -0.00000 0.00006 -0.00021 -0.00015 -0.03108 D106 3.09928 -0.00000 0.00005 -0.00008 -0.00003 3.09925 D107 -3.13148 -0.00000 -0.00009 -0.00002 -0.00012 -3.13160 D108 -0.00127 0.00000 -0.00011 0.00012 0.00001 -0.00126 D109 3.14038 0.00000 -0.00004 0.00007 0.00003 3.14040 D110 0.00108 -0.00000 0.00002 -0.00004 -0.00002 0.00106 D111 0.00904 -0.00000 -0.00004 0.00005 0.00001 0.00905 D112 -3.13026 -0.00000 0.00002 -0.00006 -0.00004 -3.13030 D113 -3.14066 0.00000 -0.00001 0.00001 -0.00001 -3.14067 D114 -0.00040 -0.00000 0.00005 -0.00008 -0.00002 -0.00042 D115 -0.00137 0.00000 -0.00008 0.00012 0.00004 -0.00133 D116 3.13890 0.00000 -0.00001 0.00003 0.00002 3.13892 D117 0.00034 -0.00000 0.00004 -0.00008 -0.00004 0.00031 D118 3.14137 -0.00000 0.00007 -0.00007 -0.00000 3.14137 D119 -3.13990 -0.00000 -0.00003 0.00001 -0.00002 -3.13992 D120 0.00112 0.00000 0.00000 0.00001 0.00002 0.00114 D121 3.13139 0.00000 0.00004 0.00009 0.00014 3.13152 D122 0.00099 0.00000 0.00005 -0.00004 0.00001 0.00100 D123 -0.00965 0.00000 0.00001 0.00009 0.00010 -0.00955 D124 -3.14005 -0.00000 0.00003 -0.00005 -0.00002 -3.14007 Item Value Threshold Converged? Maximum Force 0.000103 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.004394 0.000006 NO RMS Displacement 0.001055 0.000004 NO Predicted change in Energy=-1.801065D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996174 7.975108 6.694613 2 9 0 -2.036379 10.788502 2.825042 3 9 0 2.442122 9.509925 0.036179 4 8 0 1.048131 8.396298 4.482567 5 7 0 1.087937 11.140209 5.107268 6 7 0 2.085594 10.850400 5.967619 7 7 0 2.744457 12.432463 4.488424 8 7 0 -0.526577 7.362062 6.472604 9 7 0 3.815130 4.284648 11.924815 10 6 0 3.051986 11.652406 5.556778 11 6 0 1.500097 12.075116 4.230674 12 6 0 -0.147439 10.400031 5.136345 13 6 0 -0.088275 9.166131 4.192753 14 6 0 -1.387536 8.313834 4.363449 15 6 0 -1.369177 7.090814 3.439417 16 6 0 -1.516096 7.867611 5.791514 17 6 0 -2.201174 7.294988 8.054651 18 6 0 -0.886302 7.038811 7.760777 19 6 0 3.018884 4.755409 11.220031 20 6 0 0.114764 6.460321 8.663709 21 6 0 -0.088023 6.429322 10.051292 22 6 0 0.859203 5.868672 10.893291 23 6 0 2.038324 5.333036 10.354795 24 6 0 2.256726 5.367791 8.970712 25 6 0 1.300356 5.927620 8.137127 26 6 0 0.049413 9.649087 2.757876 27 6 0 1.190433 9.339070 2.018399 28 6 0 1.331753 9.823067 0.725516 29 6 0 0.368182 10.620006 0.122905 30 6 0 -0.775485 10.936286 0.850383 31 6 0 -0.914047 10.450172 2.141270 32 1 0 4.012835 11.679514 6.052175 33 1 0 0.867877 12.458400 3.442377 34 1 0 0.877308 7.968324 5.343931 35 1 0 -2.246276 8.944080 4.116580 36 1 0 -2.738939 7.101126 8.972051 37 1 0 -0.984992 6.864601 10.480959 38 1 0 0.699810 5.849727 11.966540 39 1 0 3.171520 4.954081 8.558697 40 1 0 1.461314 5.950888 7.064679 41 1 0 1.965621 8.727947 2.463866 42 1 0 0.514515 10.982065 -0.889009 43 1 0 -1.561330 11.555319 0.430348 44 1 0 -0.969673 11.060549 4.857547 45 1 0 -0.293129 10.072898 6.167253 46 1 0 -0.484685 6.483134 3.642702 47 1 0 -2.260773 6.477532 3.594089 48 1 0 -1.341169 7.403612 2.392378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879547 0.000000 3 F 8.733010 5.428580 0.000000 4 O 4.628925 4.240782 4.791006 0.000000 5 N 5.405320 3.885049 5.496143 2.814406 0.000000 6 N 5.883893 5.183656 6.091467 3.050299 1.348893 7 N 7.595401 5.322202 5.334334 4.378148 2.190193 8 N 2.554217 5.227305 7.406353 2.740365 4.329572 9 N 9.347106 12.623239 13.058650 8.941421 10.045658 10 C 7.169200 5.839535 5.953081 3.971348 2.078916 11 C 6.564870 4.017193 5.006136 3.715027 1.346234 12 C 4.052622 3.010171 5.788765 2.423171 1.440437 13 C 4.016680 2.880596 4.878341 1.402873 2.473215 14 C 2.852504 2.985243 5.901032 2.439972 3.830094 15 C 3.745049 3.807297 5.653329 2.938678 5.021626 16 C 1.737175 4.195505 7.175553 2.927133 4.237815 17 C 1.715895 6.291313 9.526911 4.952843 5.855855 18 C 2.542621 6.304311 8.766654 4.041220 5.268793 19 C 8.186989 11.507812 12.166208 7.907804 9.047657 20 C 3.981188 7.579618 9.441978 4.701184 5.957909 21 C 4.702562 8.661249 10.779343 6.014195 6.929553 22 C 6.076999 9.883612 11.560331 6.893619 7.830676 23 C 6.761927 10.151970 11.139268 6.696799 7.884353 24 C 6.290603 9.251169 9.849748 5.547613 7.043655 25 C 4.973251 7.936009 8.930952 4.417443 6.032930 26 C 5.251257 2.377668 3.626577 2.354034 2.970120 27 C 6.423009 3.628201 2.350556 2.642195 3.577110 28 C 7.601054 4.084653 1.343935 4.028839 4.581927 29 C 7.842303 3.621028 2.353938 4.941038 5.062858 30 C 6.917735 2.347546 3.612537 4.792690 4.651344 31 C 5.585170 1.357070 4.071774 3.681061 3.644342 32 H 7.953714 6.913847 6.585322 4.693895 3.120693 33 H 6.753357 3.406517 4.772204 4.197041 2.134928 34 H 4.102225 4.773655 5.744337 0.976878 3.187668 35 H 2.854384 2.261420 6.241068 3.359632 4.113565 36 H 2.452904 7.202504 10.606390 6.014552 6.774637 37 H 4.428826 8.666919 11.306471 6.516164 7.173173 38 H 6.780175 10.744544 12.600247 7.913041 8.671185 39 H 7.116310 9.697293 9.691288 5.742167 7.383892 40 H 4.909544 7.321946 7.939052 3.580231 5.558769 41 H 6.563947 4.515788 2.594649 2.242083 3.684686 42 H 8.881331 4.509844 2.595927 5.985379 6.025708 43 H 7.356473 2.558952 4.512941 5.762740 5.391151 44 H 4.123283 2.311482 6.106584 3.363090 2.074238 45 H 3.461977 3.836846 6.737106 2.729127 2.042073 46 H 4.224657 4.648926 5.543885 2.591350 5.128980 47 H 3.520908 4.384775 6.631089 3.926817 5.936675 48 H 4.644876 3.482528 4.929657 3.326119 5.218557 6 7 8 9 10 6 N 0.000000 7 N 2.263855 0.000000 8 N 4.387135 6.351819 0.000000 9 N 9.032640 11.083011 7.618891 0.000000 10 C 1.321332 1.358102 5.661441 9.768222 0.000000 11 C 2.204476 1.320062 5.598798 11.191541 2.084609 12 C 2.424930 3.593555 3.340448 9.959076 3.461434 13 C 3.273013 4.333671 2.940153 9.942346 4.231236 14 C 4.590224 5.835416 2.468939 10.023789 5.681500 15 C 5.697520 6.823167 3.159711 10.332163 6.696120 16 C 4.679767 6.378732 1.303308 8.881271 5.936931 17 C 5.947524 7.973135 2.304701 7.761200 7.267885 18 C 5.155171 7.278885 1.375965 6.857703 6.453912 19 C 8.099862 10.214058 6.473252 1.162904 8.924242 20 C 5.515964 7.746919 2.454668 5.390833 6.725923 21 C 6.398979 8.660608 3.724156 4.831597 7.572379 22 C 7.112236 9.362684 4.867553 3.508658 8.169349 23 C 7.049174 9.236600 5.076127 2.592513 7.998933 24 C 6.253547 8.380833 4.238447 3.511203 7.196094 25 C 5.436647 7.596805 2.857611 4.834256 6.519171 26 C 3.986431 4.243257 4.400166 11.269011 4.567557 27 C 4.322242 4.252657 5.166878 11.426868 4.619202 28 C 5.394750 4.792093 6.522190 12.738349 5.444885 29 C 6.096168 5.290504 7.192598 13.831243 6.147814 30 C 5.863383 5.278625 6.666814 13.709890 6.108397 31 C 4.878419 4.777369 5.333575 12.493861 5.370332 32 H 2.099723 2.149658 6.278807 9.445160 1.081381 33 H 3.231926 2.148590 6.090931 12.142828 3.144940 34 H 3.186739 4.913926 1.900619 8.093720 4.283338 35 H 5.081880 6.100368 3.318283 10.927923 6.122155 36 H 6.808802 8.865308 3.348113 7.720569 8.118685 37 H 6.759092 8.990014 4.065036 5.637557 7.966670 38 H 7.931846 10.170310 5.828766 3.486608 8.960406 39 H 6.531424 8.525004 4.881196 3.491865 7.341210 40 H 5.059494 7.091851 2.508720 5.651347 6.108299 41 H 4.098230 4.292885 4.913928 10.614761 4.393035 42 H 7.035550 5.999423 8.269319 14.830493 6.959617 43 H 6.667708 5.981401 7.427179 14.625039 6.897274 44 H 3.257466 3.976576 4.059994 10.897406 4.124677 45 H 2.510515 4.196777 2.737950 9.139538 3.749309 46 H 5.575355 6.821811 2.963548 9.587239 6.549282 47 H 6.606551 7.830284 3.475007 10.541647 7.671823 48 H 6.033688 6.809925 4.160953 11.277531 6.882258 11 12 13 14 15 11 C 0.000000 12 C 2.518039 0.000000 13 C 3.314597 1.554470 0.000000 14 C 4.743763 2.547043 1.563210 0.000000 15 C 5.805349 3.914477 2.552483 1.532955 0.000000 16 C 5.407101 2.952224 2.506166 1.501670 2.481402 17 C 7.153449 4.730289 4.783281 3.914720 4.694070 18 C 6.597036 4.327974 4.230027 3.663162 4.348566 19 C 10.234057 8.882488 8.859545 8.893348 9.232938 20 C 7.286760 5.294560 5.229922 4.917789 5.467433 21 C 8.262972 6.318763 6.466267 6.131205 6.767260 22 C 9.128043 7.395200 7.527826 7.325674 7.875249 23 C 9.124154 7.595013 7.562130 7.517839 7.907168 24 C 8.247949 6.768000 6.538755 6.571658 6.834560 25 C 7.286424 5.577030 5.289078 5.211471 5.527016 26 C 3.187354 2.501955 1.520222 2.534874 3.003607 27 C 3.532138 3.554874 2.528402 3.632670 3.691280 28 C 4.169675 4.687889 3.803916 4.786112 4.703774 29 C 4.502481 5.044683 4.345775 5.136456 5.145178 30 C 4.231025 4.364800 3.844105 4.426453 4.673673 31 C 3.582476 3.092034 2.557194 3.118687 3.630099 32 H 3.128613 4.447887 5.156902 6.583586 7.539809 33 H 1.080750 2.852591 3.509461 4.807565 5.815100 34 H 4.300343 2.646960 1.921537 2.492035 3.073092 35 H 4.883822 2.750424 2.170732 1.093430 2.159270 36 H 8.074073 5.684302 5.842256 4.953399 5.699684 37 H 8.508302 6.462636 6.755937 6.299703 7.055642 38 H 9.961905 8.250738 8.488309 8.260499 8.861876 39 H 8.499093 7.237842 6.886879 7.047910 7.168723 40 H 6.748278 5.108956 4.581155 4.582151 4.738527 41 H 3.813379 3.795133 2.720211 3.876025 3.840935 42 H 5.327033 6.089485 5.430034 6.190764 6.117630 43 H 4.907647 5.047790 4.694017 5.099677 5.387321 44 H 2.742641 1.090909 2.192631 2.821911 4.234323 45 H 3.312835 1.091335 2.182394 2.746951 4.182319 46 H 5.962829 4.205566 2.767340 2.164735 1.092211 47 H 6.773649 4.714948 3.508092 2.174043 1.093152 48 H 5.768455 4.234722 2.813817 2.171583 1.093122 16 17 18 19 20 16 C 0.000000 17 C 2.432903 0.000000 18 C 2.227452 1.371451 0.000000 19 C 7.727912 6.611965 5.694808 0.000000 20 C 3.590219 2.535979 1.466994 4.227933 0.000000 21 C 4.717390 3.033374 2.501037 3.717634 1.402665 22 C 5.972096 4.411141 3.772090 2.451598 2.423897 23 C 6.315180 5.207039 4.265212 1.429609 2.798326 24 C 5.530875 4.942279 3.759637 2.452617 2.424020 25 C 4.147031 3.759948 2.481503 3.719101 1.402386 26 C 3.850641 6.217938 5.719975 10.216354 6.712031 27 C 4.871025 7.219253 6.525252 10.441418 7.321503 28 C 6.131752 8.519917 7.884589 11.775500 8.706551 29 C 6.577181 8.976075 8.528526 12.828324 9.503290 30 C 5.863450 8.197141 7.934490 12.654251 9.048473 31 C 4.511803 6.824952 6.573964 11.415873 7.714893 32 H 6.720686 7.864343 6.961105 8.697006 7.018193 33 H 5.681295 7.573175 7.148262 11.155931 7.987893 34 H 2.436977 4.156734 3.132963 7.031196 3.725114 35 H 2.120697 4.269654 4.331253 9.783961 5.693852 36 H 3.492658 1.080924 2.214347 6.611227 2.940974 37 H 4.824831 2.747963 2.727541 4.585405 2.162245 38 H 6.863894 5.080095 4.649529 2.670751 3.409370 39 H 6.174115 5.882155 4.631273 2.673100 3.409332 40 H 3.762944 4.024981 2.679446 4.595882 2.151654 41 H 4.892420 7.118458 6.248513 9.672686 6.856082 42 H 7.645429 10.047814 9.608867 13.844563 10.576407 43 H 6.507176 8.757273 8.636532 13.551177 9.826318 44 H 3.371310 5.090925 4.960853 9.805334 6.068358 45 H 2.549534 3.862602 3.478053 8.048334 4.410145 46 H 2.756443 4.803201 4.174759 8.525019 5.056716 47 H 2.704725 4.535240 4.423289 9.433740 5.598617 48 H 3.435115 5.728241 5.399971 10.195611 6.506852 21 22 23 24 25 21 C 0.000000 22 C 1.385832 0.000000 23 C 2.411496 1.402573 0.000000 24 C 2.791477 2.429045 1.401639 0.000000 25 C 2.417297 2.791869 2.411675 1.386692 0.000000 26 C 7.973687 9.007346 8.960873 7.861365 6.659618 27 C 8.638776 9.535046 9.287773 8.077295 7.006348 28 C 10.025136 10.919899 10.648128 9.417447 8.373020 29 C 10.786232 11.782083 11.637568 10.461168 9.333551 30 C 10.268498 11.367187 11.386298 10.302533 9.082538 31 C 8.911677 10.036555 10.117488 9.084364 7.829902 32 H 7.770103 8.194370 7.917640 7.172142 6.692448 33 H 8.996737 9.946895 9.996113 9.097699 8.054738 34 H 5.045755 5.933319 5.779400 4.671093 3.485024 35 H 6.797269 8.063867 8.385271 7.525256 6.151620 36 H 2.939972 4.261072 5.278292 5.287827 4.288370 37 H 1.085649 2.136106 3.391467 3.876856 3.405039 38 H 2.150533 1.085186 2.157849 3.410459 3.877000 39 H 3.876699 3.410808 2.157245 1.085247 2.150989 40 H 3.398411 3.876540 3.396990 2.146076 1.084709 41 H 8.189638 8.969662 8.590545 7.329014 6.361628 42 H 11.865104 12.848665 12.675040 11.479088 10.374781 43 H 11.000411 12.151960 12.254345 11.216099 9.962665 44 H 7.014311 8.168879 8.489534 7.728860 6.500434 45 H 5.329491 6.429528 6.740732 6.041455 4.858285 46 H 6.421080 7.399639 7.262265 6.094836 4.867734 47 H 6.813121 7.961364 8.093160 7.109669 5.798554 48 H 7.821673 8.914213 8.894286 7.769420 6.492946 26 27 28 29 30 26 C 0.000000 27 C 1.394584 0.000000 28 C 2.409389 1.387721 0.000000 29 C 2.826193 2.431005 1.388063 0.000000 30 C 2.444559 2.789299 2.386483 1.391845 0.000000 31 C 1.396494 2.382956 2.727863 2.397238 1.386325 32 H 5.539291 5.451145 6.245629 7.040049 7.109081 33 H 3.005105 3.444122 3.813331 3.827307 3.425770 34 H 3.193439 3.610562 4.997634 5.877902 5.633160 35 H 2.759221 4.045905 5.007417 5.059007 4.098799 36 H 7.272068 8.294675 9.590872 10.017190 9.193753 37 H 8.274622 9.081321 10.454114 11.100605 10.458036 38 H 9.982868 10.553755 11.939322 12.772518 12.313348 39 H 8.089509 8.119627 9.404812 10.541536 10.525385 40 H 5.849675 6.084250 7.429370 8.437051 8.274959 41 H 2.146345 1.082972 2.150101 3.407608 3.872176 42 H 3.910616 3.407244 2.148917 1.084652 2.166028 43 H 3.412565 3.873740 3.384931 2.166184 1.084981 44 H 2.727522 3.961100 4.888927 4.939713 4.013791 45 H 3.452651 4.466816 5.684642 6.104981 5.408069 46 H 3.330381 3.687919 4.792136 5.498186 5.264235 47 H 4.011854 4.752054 5.685733 6.010042 5.441919 48 H 2.666358 3.208561 3.971990 4.291571 3.895835 31 32 33 34 35 31 C 0.000000 32 H 6.409416 0.000000 33 H 2.983472 4.160345 0.000000 34 H 4.430074 4.909793 4.876144 0.000000 35 H 2.818687 7.099690 4.743726 3.495035 0.000000 36 H 7.823421 8.664511 8.502164 5.195434 5.216780 37 H 9.078093 8.232605 9.179616 5.574534 6.813252 38 H 10.968344 8.941044 10.787222 6.955495 8.937356 39 H 9.385214 7.226473 9.370075 4.968279 8.062569 40 H 7.079962 6.352368 7.471342 2.715159 5.603277 41 H 3.370848 5.077282 4.009838 3.171156 4.529708 42 H 3.392092 7.804146 4.589698 6.932805 6.068877 43 H 2.137190 7.917807 3.973527 6.554143 4.569029 44 H 2.784567 5.160973 2.708004 3.634524 2.580346 45 H 4.091016 4.597367 3.803091 2.544998 3.048651 46 H 4.263337 7.282555 6.129710 2.637232 3.063334 47 H 4.439169 8.512400 6.751462 3.889981 2.521322 48 H 3.086587 7.768063 5.615448 3.735264 2.482969 36 37 38 39 40 36 H 0.000000 37 H 2.325742 0.000000 38 H 4.728421 2.464849 0.000000 39 H 6.301919 4.962032 4.304059 0.000000 40 H 4.754287 4.300029 4.961690 2.480024 0.000000 41 H 8.193651 8.743681 10.009359 7.269335 5.397580 42 H 11.085447 12.185163 13.843423 11.517613 9.458875 43 H 9.705013 11.106295 13.067145 11.491139 9.195672 44 H 5.977999 7.016337 8.970932 8.254511 6.073695 45 H 4.762385 5.420324 7.242433 6.627600 4.568852 46 H 5.819411 6.867138 8.431520 6.314496 3.972422 47 H 5.435070 7.014728 8.902647 7.515187 5.116276 48 H 6.733302 8.114341 9.911848 8.024216 5.638680 41 42 43 44 45 41 H 0.000000 42 H 4.292845 0.000000 43 H 4.956674 2.525561 0.000000 44 H 4.448224 5.935644 4.493878 0.000000 45 H 4.541577 7.160286 6.059537 1.774400 0.000000 46 H 3.526023 6.463372 6.099626 4.760650 4.392773 47 H 4.919774 6.934782 6.023487 4.926185 4.839364 48 H 3.562841 5.197729 4.597250 4.425862 4.740586 46 47 48 46 H 0.000000 47 H 1.776761 0.000000 48 H 1.773175 1.774092 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333953 0.0738595 0.0661306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3305171638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2761380300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.001055 -0.000051 0.000137 Rot= 1.000000 0.000004 0.000014 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2247 850. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3085 751. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413388 A.U. after 7 cycles NFock= 7 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 0.000015411 0.000008883 0.000007422 2 9 0.000005630 0.000000860 -0.000000666 3 9 0.000001483 0.000004760 0.000000752 4 8 -0.000002854 0.000000198 -0.000006446 5 7 -0.000030630 0.000007353 0.000004409 6 7 0.000017867 -0.000000050 -0.000032402 7 7 0.000003779 -0.000019747 -0.000001046 8 7 0.000008648 0.000001777 0.000002678 9 7 -0.000013446 -0.000013979 -0.000002249 10 6 0.000016196 0.000021922 0.000040691 11 6 -0.000007655 0.000002846 0.000005299 12 6 -0.000006622 -0.000005659 -0.000008936 13 6 0.000015347 0.000020343 0.000001323 14 6 -0.000007139 -0.000028018 0.000000269 15 6 0.000008195 0.000005591 0.000004807 16 6 -0.000011456 -0.000011375 -0.000006766 17 6 -0.000010250 -0.000015641 -0.000005938 18 6 0.000000772 0.000005529 0.000001681 19 6 0.000026270 0.000031371 0.000007520 20 6 0.000003233 -0.000001469 -0.000000060 21 6 -0.000000412 0.000003238 -0.000006055 22 6 0.000003099 -0.000005459 -0.000003040 23 6 -0.000014322 -0.000011219 -0.000000722 24 6 -0.000000437 -0.000001490 0.000002351 25 6 -0.000007959 0.000003150 0.000001123 26 6 -0.000008904 -0.000003012 -0.000001649 27 6 0.000006126 0.000002642 -0.000004568 28 6 0.000001851 -0.000000946 0.000002436 29 6 0.000004066 0.000002944 0.000001288 30 6 0.000001817 -0.000000488 0.000000012 31 6 -0.000009303 -0.000007186 0.000003598 32 1 0.000000347 0.000005297 0.000002956 33 1 -0.000004145 0.000000256 0.000001028 34 1 -0.000004757 -0.000000808 0.000007181 35 1 0.000003166 0.000000101 -0.000003434 36 1 -0.000001773 -0.000006626 -0.000000926 37 1 -0.000003273 -0.000000982 -0.000001676 38 1 -0.000001950 -0.000001751 -0.000000329 39 1 0.000000485 0.000001586 0.000001180 40 1 0.000001900 0.000001696 -0.000002105 41 1 0.000000346 0.000003324 0.000000602 42 1 0.000001851 0.000001847 0.000000878 43 1 0.000001096 -0.000000689 -0.000001420 44 1 -0.000008652 0.000002065 -0.000003548 45 1 0.000000714 -0.000001032 0.000000245 46 1 0.000001124 0.000000781 -0.000002325 47 1 0.000002077 -0.000003355 -0.000003174 48 1 0.000003044 0.000000622 -0.000002253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040691 RMS 0.000009020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035694 RMS 0.000005483 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.18D-07 DEPred=-1.80D-07 R= 6.55D-01 Trust test= 6.55D-01 RLast= 4.17D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00326 0.00343 0.00816 0.00997 Eigenvalues --- 0.01129 0.01188 0.01278 0.01623 0.01660 Eigenvalues --- 0.01803 0.01846 0.01992 0.02051 0.02072 Eigenvalues --- 0.02094 0.02129 0.02136 0.02170 0.02172 Eigenvalues --- 0.02176 0.02186 0.02199 0.02204 0.02205 Eigenvalues --- 0.02217 0.02227 0.02233 0.02243 0.02246 Eigenvalues --- 0.02344 0.02388 0.02493 0.02513 0.02850 Eigenvalues --- 0.03223 0.03340 0.04515 0.04816 0.05064 Eigenvalues --- 0.05439 0.05550 0.05650 0.05774 0.05964 Eigenvalues --- 0.06874 0.08184 0.08493 0.09455 0.12546 Eigenvalues --- 0.14634 0.15796 0.15957 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16016 0.16025 0.16086 0.16369 0.17945 Eigenvalues --- 0.19121 0.19661 0.21030 0.22034 0.22206 Eigenvalues --- 0.22428 0.22960 0.23286 0.23513 0.23790 Eigenvalues --- 0.24087 0.24547 0.24668 0.24877 0.24977 Eigenvalues --- 0.25007 0.25010 0.25237 0.25779 0.25871 Eigenvalues --- 0.26778 0.28174 0.29108 0.29963 0.30733 Eigenvalues --- 0.30866 0.31411 0.33292 0.34436 0.34473 Eigenvalues --- 0.34491 0.34584 0.34727 0.34973 0.35287 Eigenvalues --- 0.35360 0.35367 0.35391 0.35430 0.35435 Eigenvalues --- 0.35645 0.35881 0.35901 0.35954 0.36240 Eigenvalues --- 0.39100 0.40487 0.41055 0.41621 0.42315 Eigenvalues --- 0.42895 0.43260 0.45367 0.46127 0.46338 Eigenvalues --- 0.46553 0.46848 0.46902 0.47102 0.47470 Eigenvalues --- 0.47760 0.47842 0.48300 0.50537 0.51503 Eigenvalues --- 0.52419 0.53368 0.54130 0.56095 0.59495 Eigenvalues --- 0.64067 0.64236 1.26096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.12789957D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56996 0.59646 0.00733 -0.07273 -0.18967 RFO-DIIS coefs: 0.05136 0.01788 0.02720 -0.00306 -0.00473 Iteration 1 RMS(Cart)= 0.00029276 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28278 -0.00000 0.00003 -0.00003 -0.00001 3.28278 R2 3.24257 -0.00001 0.00001 -0.00002 -0.00001 3.24256 R3 2.56449 -0.00000 0.00001 -0.00002 -0.00000 2.56449 R4 2.53967 -0.00000 -0.00003 0.00002 -0.00001 2.53966 R5 2.65105 -0.00001 -0.00002 0.00001 -0.00002 2.65103 R6 1.84603 0.00001 -0.00007 0.00009 0.00002 1.84605 R7 2.54904 0.00002 -0.00001 0.00002 0.00002 2.54906 R8 2.54401 -0.00000 0.00003 -0.00003 -0.00000 2.54401 R9 2.72203 0.00001 0.00002 -0.00001 0.00001 2.72204 R10 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56644 -0.00000 -0.00000 0.00001 0.00000 2.56644 R12 2.49456 0.00002 -0.00002 0.00003 0.00001 2.49457 R13 2.46289 0.00000 -0.00001 0.00001 0.00001 2.46290 R14 2.60020 0.00000 0.00001 -0.00001 0.00000 2.60020 R15 2.19757 -0.00000 -0.00000 -0.00000 -0.00000 2.19757 R16 2.04351 0.00000 -0.00000 0.00001 0.00001 2.04352 R17 2.04232 0.00000 -0.00001 0.00001 0.00000 2.04232 R18 2.93752 -0.00000 0.00006 -0.00007 -0.00001 2.93751 R19 2.06152 0.00001 -0.00001 0.00002 0.00001 2.06153 R20 2.06233 0.00000 -0.00001 0.00001 0.00000 2.06233 R21 2.95404 0.00001 -0.00001 0.00006 0.00005 2.95409 R22 2.87280 -0.00000 0.00003 -0.00004 -0.00001 2.87280 R23 2.89686 -0.00001 0.00002 -0.00004 -0.00002 2.89684 R24 2.83775 0.00000 0.00001 -0.00001 0.00000 2.83775 R25 2.06628 -0.00000 -0.00001 0.00000 -0.00000 2.06628 R26 2.06398 -0.00000 0.00000 -0.00001 -0.00000 2.06398 R27 2.06576 0.00000 -0.00001 0.00002 0.00000 2.06576 R28 2.06570 0.00000 0.00001 -0.00001 0.00000 2.06570 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 R31 2.77222 -0.00001 0.00001 -0.00002 -0.00001 2.77220 R32 2.70157 0.00001 -0.00002 0.00002 0.00000 2.70157 R33 2.65065 -0.00001 0.00003 -0.00004 -0.00001 2.65065 R34 2.65013 -0.00001 0.00004 -0.00005 -0.00001 2.65011 R35 2.61884 0.00000 -0.00003 0.00003 0.00001 2.61885 R36 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R37 2.65048 -0.00000 0.00004 -0.00004 -0.00000 2.65047 R38 2.05070 0.00000 0.00001 -0.00001 -0.00000 2.05070 R39 2.64871 -0.00000 0.00002 -0.00002 -0.00000 2.64871 R40 2.62047 0.00000 -0.00003 0.00003 0.00000 2.62047 R41 2.05082 -0.00000 0.00001 -0.00002 -0.00000 2.05082 R42 2.04980 0.00000 -0.00000 0.00001 0.00000 2.04981 R43 2.63538 0.00001 -0.00000 0.00001 0.00001 2.63539 R44 2.63899 -0.00000 -0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 -0.00000 0.00002 -0.00002 -0.00000 2.62241 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 -0.00000 0.00002 -0.00001 0.00000 2.62306 R48 2.63020 0.00000 -0.00001 0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 0.00000 2.04970 R50 2.61977 0.00000 -0.00001 0.00001 0.00000 2.61978 R51 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56357 0.00001 0.00001 -0.00000 0.00001 1.56359 A2 1.85555 -0.00001 -0.00005 0.00003 -0.00002 1.85552 A3 1.91567 -0.00002 -0.00000 -0.00004 -0.00005 1.91563 A4 2.10719 0.00001 -0.00002 0.00003 0.00001 2.10721 A5 2.25566 0.00001 0.00002 0.00001 0.00003 2.25569 A6 1.78463 0.00003 0.00000 0.00007 0.00007 1.78470 A7 1.78398 0.00002 0.00001 0.00003 0.00004 1.78402 A8 1.96263 -0.00000 -0.00001 0.00000 -0.00001 1.96262 A9 2.01264 -0.00002 -0.00000 -0.00007 -0.00007 2.01257 A10 2.12073 0.00001 -0.00001 0.00005 0.00005 2.12078 A11 2.14979 0.00001 0.00001 0.00001 0.00003 2.14981 A12 1.92778 0.00000 -0.00001 0.00001 0.00000 1.92779 A13 2.14377 -0.00000 0.00001 -0.00003 -0.00002 2.14375 A14 2.21161 0.00000 -0.00000 0.00002 0.00002 2.21163 A15 1.94227 0.00001 0.00006 -0.00004 0.00002 1.94229 A16 1.90724 0.00000 0.00008 -0.00006 0.00002 1.90726 A17 1.86251 -0.00001 -0.00001 -0.00002 -0.00003 1.86247 A18 1.93282 -0.00000 -0.00002 0.00002 -0.00000 1.93282 A19 1.91830 -0.00000 -0.00006 0.00005 -0.00001 1.91829 A20 1.89894 0.00000 -0.00005 0.00005 0.00000 1.89894 A21 1.91880 -0.00000 0.00001 0.00001 0.00002 1.91881 A22 1.93000 -0.00001 0.00000 -0.00007 -0.00006 1.92993 A23 1.87125 0.00001 -0.00000 0.00003 0.00003 1.87128 A24 1.91226 0.00001 -0.00001 0.00003 0.00002 1.91228 A25 1.90098 -0.00000 0.00003 -0.00002 0.00000 1.90098 A26 1.93003 -0.00000 -0.00002 0.00001 -0.00001 1.93002 A27 1.93822 -0.00001 -0.00002 -0.00002 -0.00003 1.93819 A28 1.91454 0.00000 -0.00005 0.00002 -0.00002 1.91452 A29 1.89003 -0.00000 0.00005 -0.00006 -0.00001 1.89002 A30 1.91472 0.00000 0.00004 0.00001 0.00005 1.91477 A31 1.91046 0.00000 -0.00002 0.00003 0.00001 1.91047 A32 1.89521 -0.00000 -0.00000 0.00001 0.00001 1.89521 A33 1.91920 0.00000 -0.00003 0.00004 0.00001 1.91921 A34 1.93108 0.00000 -0.00002 0.00003 0.00001 1.93109 A35 1.92770 -0.00000 0.00004 -0.00007 -0.00003 1.92767 A36 1.89867 -0.00000 0.00000 0.00001 0.00001 1.89868 A37 1.89308 0.00000 -0.00000 0.00000 -0.00000 1.89308 A38 1.89332 -0.00000 0.00000 -0.00001 -0.00000 1.89332 A39 1.98144 -0.00000 -0.00001 0.00000 -0.00001 1.98144 A40 2.15189 0.00000 0.00000 0.00001 0.00001 2.15190 A41 2.14986 0.00000 0.00001 -0.00002 -0.00001 2.14985 A42 1.92666 -0.00001 -0.00003 0.00001 -0.00001 1.92665 A43 2.10981 0.00000 0.00002 -0.00001 0.00001 2.10982 A44 2.24637 0.00000 0.00001 -0.00001 0.00000 2.24637 A45 1.99037 0.00001 0.00003 -0.00002 0.00001 1.99038 A46 2.08342 -0.00000 -0.00001 0.00000 -0.00001 2.08341 A47 2.20932 -0.00000 -0.00002 0.00002 0.00000 2.20932 A48 2.11641 -0.00000 -0.00000 0.00000 0.00000 2.11641 A49 2.08930 -0.00000 -0.00001 0.00000 -0.00001 2.08929 A50 2.07748 0.00000 0.00001 -0.00001 0.00000 2.07748 A51 2.10734 -0.00000 -0.00001 0.00001 -0.00000 2.10734 A52 2.09682 -0.00000 0.00002 -0.00002 -0.00000 2.09682 A53 2.07883 0.00000 -0.00001 0.00002 0.00000 2.07883 A54 2.08960 0.00000 -0.00001 0.00001 0.00000 2.08960 A55 2.10315 -0.00000 -0.00001 0.00001 0.00000 2.10315 A56 2.09039 -0.00000 0.00002 -0.00002 -0.00000 2.09039 A57 2.09273 0.00000 -0.00001 0.00001 0.00000 2.09273 A58 2.09531 -0.00000 -0.00001 0.00001 0.00000 2.09531 A59 2.09515 -0.00000 0.00002 -0.00003 -0.00000 2.09514 A60 2.08995 0.00000 -0.00001 0.00001 0.00000 2.08996 A61 2.09069 -0.00000 0.00002 -0.00002 -0.00000 2.09069 A62 2.10254 -0.00000 -0.00000 0.00000 -0.00000 2.10254 A63 2.10679 -0.00000 -0.00000 0.00000 -0.00000 2.10679 A64 2.08122 0.00000 0.00001 -0.00001 -0.00000 2.08122 A65 2.09515 0.00000 -0.00000 0.00001 0.00000 2.09516 A66 2.09898 0.00001 0.00002 -0.00002 0.00001 2.09898 A67 2.13708 -0.00001 -0.00002 0.00001 -0.00001 2.13707 A68 2.04639 0.00000 -0.00000 0.00001 0.00000 2.04639 A69 2.09416 0.00000 0.00000 -0.00000 0.00000 2.09417 A70 2.08631 -0.00000 -0.00001 0.00001 -0.00000 2.08631 A71 2.10266 0.00000 0.00001 -0.00001 0.00000 2.10266 A72 2.07230 0.00000 0.00000 0.00001 0.00001 2.07231 A73 2.07674 -0.00000 0.00001 -0.00001 -0.00000 2.07674 A74 2.13414 -0.00000 -0.00001 0.00000 -0.00001 2.13413 A75 2.06458 0.00000 0.00001 -0.00000 0.00001 2.06459 A76 2.09788 -0.00000 -0.00001 0.00001 -0.00001 2.09788 A77 2.12072 -0.00000 0.00001 -0.00001 -0.00000 2.12072 A78 2.08190 0.00000 -0.00001 0.00001 0.00000 2.08190 A79 2.12052 -0.00000 0.00002 -0.00002 -0.00001 2.12051 A80 2.08077 0.00000 -0.00001 0.00002 0.00001 2.08078 A81 2.08417 -0.00000 -0.00001 0.00001 -0.00000 2.08417 A82 2.05377 0.00000 -0.00000 0.00001 0.00000 2.05377 A83 2.14520 -0.00000 0.00001 -0.00002 -0.00000 2.14519 A84 3.14042 -0.00000 -0.00010 0.00003 -0.00007 3.14034 A85 3.14301 0.00004 0.00041 0.00029 0.00070 3.14371 D1 0.00022 -0.00001 -0.00015 -0.00011 -0.00027 -0.00005 D2 -3.14136 -0.00001 0.00010 -0.00018 -0.00008 -3.14144 D3 0.00771 0.00001 0.00016 0.00011 0.00027 0.00798 D4 -3.10786 0.00000 0.00007 0.00005 0.00012 -3.10774 D5 1.24362 -0.00000 -0.00008 0.00006 -0.00002 1.24361 D6 -0.87018 -0.00000 -0.00007 0.00006 -0.00001 -0.87020 D7 -2.97555 0.00000 -0.00005 0.00006 0.00001 -2.97554 D8 0.00983 0.00001 0.00016 -0.00002 0.00013 0.00997 D9 3.05707 0.00001 0.00017 -0.00004 0.00012 3.05719 D10 -0.01214 -0.00000 -0.00006 0.00005 -0.00002 -0.01215 D11 3.13490 -0.00000 -0.00005 -0.00001 -0.00006 3.13484 D12 -3.04897 0.00000 -0.00007 0.00007 -0.00001 -3.04898 D13 0.09806 -0.00000 -0.00006 0.00001 -0.00005 0.09801 D14 -1.57451 0.00000 0.00018 -0.00009 0.00009 -1.57442 D15 2.56874 0.00000 0.00011 -0.00005 0.00006 2.56880 D16 0.51824 0.00000 0.00013 -0.00007 0.00006 0.51831 D17 1.45235 0.00000 0.00019 -0.00012 0.00007 1.45242 D18 -0.68759 -0.00000 0.00012 -0.00007 0.00004 -0.68755 D19 -2.73808 -0.00000 0.00014 -0.00009 0.00005 -2.73803 D20 -0.00475 -0.00001 -0.00021 -0.00001 -0.00021 -0.00496 D21 3.12902 -0.00000 -0.00002 0.00001 -0.00001 3.12901 D22 -0.00218 0.00001 0.00017 0.00003 0.00020 -0.00198 D23 -3.13580 -0.00000 -0.00002 0.00002 -0.00000 -3.13580 D24 0.00844 -0.00001 -0.00006 -0.00005 -0.00010 0.00834 D25 -3.13885 -0.00000 -0.00007 0.00001 -0.00006 -3.13891 D26 -0.00817 0.00001 0.00011 0.00008 0.00019 -0.00798 D27 3.13341 0.00000 -0.00015 0.00015 0.00000 3.13341 D28 0.01448 0.00000 0.00002 0.00001 0.00003 0.01451 D29 -3.13903 -0.00000 -0.00006 0.00002 -0.00004 -3.13907 D30 0.91754 -0.00000 -0.00037 0.00007 -0.00030 0.91724 D31 3.04196 -0.00001 -0.00037 0.00001 -0.00036 3.04161 D32 -1.12802 -0.00001 -0.00038 0.00003 -0.00035 -1.12837 D33 3.04268 0.00000 -0.00024 -0.00002 -0.00026 3.04243 D34 -1.11608 -0.00000 -0.00024 -0.00007 -0.00031 -1.11640 D35 0.99712 -0.00000 -0.00025 -0.00006 -0.00031 0.99681 D36 -1.14182 0.00000 -0.00035 0.00009 -0.00026 -1.14209 D37 0.98260 -0.00000 -0.00036 0.00004 -0.00032 0.98228 D38 3.09580 -0.00000 -0.00037 0.00005 -0.00032 3.09548 D39 -1.03072 -0.00000 -0.00001 -0.00001 -0.00002 -1.03074 D40 1.08872 -0.00000 -0.00000 0.00001 0.00001 1.08872 D41 -3.12884 -0.00000 -0.00000 -0.00000 -0.00000 -3.12884 D42 3.13479 -0.00000 -0.00000 -0.00001 -0.00001 3.13477 D43 -1.02896 0.00000 -0.00000 0.00002 0.00001 -1.02895 D44 1.03667 0.00000 -0.00000 0.00000 0.00000 1.03667 D45 1.03924 -0.00000 -0.00002 -0.00001 -0.00002 1.03922 D46 -3.12451 0.00000 -0.00001 0.00002 0.00000 -3.12451 D47 -1.05888 0.00000 -0.00001 0.00001 -0.00001 -1.05888 D48 -0.04018 -0.00000 0.00004 -0.00009 -0.00006 -0.04023 D49 -3.13949 -0.00000 -0.00002 0.00001 -0.00002 -3.13951 D50 2.03536 -0.00000 0.00006 -0.00007 -0.00001 2.03535 D51 -1.06395 0.00000 -0.00000 0.00003 0.00003 -1.06392 D52 -2.14553 0.00000 0.00005 -0.00004 0.00001 -2.14552 D53 1.03835 0.00000 -0.00002 0.00006 0.00005 1.03839 D54 1.00258 0.00000 0.00006 -0.00004 0.00002 1.00259 D55 3.10038 0.00000 0.00003 0.00001 0.00004 3.10043 D56 -1.08614 0.00000 0.00005 -0.00002 0.00003 -1.08612 D57 -1.11675 -0.00000 0.00010 -0.00007 0.00003 -1.11672 D58 0.98106 0.00000 0.00008 -0.00002 0.00006 0.98112 D59 3.07771 -0.00000 0.00010 -0.00005 0.00005 3.07776 D60 3.08853 -0.00000 0.00010 -0.00010 -0.00001 3.08852 D61 -1.09685 -0.00000 0.00007 -0.00005 0.00002 -1.09683 D62 0.99981 -0.00000 0.00009 -0.00009 0.00000 0.99981 D63 2.33786 -0.00000 -0.00025 -0.00006 -0.00031 2.33755 D64 -0.80372 0.00000 0.00003 -0.00014 -0.00011 -0.80382 D65 -1.81183 -0.00000 -0.00028 -0.00006 -0.00033 -1.81217 D66 1.32978 -0.00000 0.00000 -0.00013 -0.00013 1.32965 D67 0.27544 -0.00000 -0.00028 -0.00001 -0.00029 0.27514 D68 -2.86614 0.00000 -0.00000 -0.00009 -0.00009 -2.86623 D69 -0.01400 -0.00001 -0.00013 -0.00009 -0.00023 -0.01423 D70 3.14052 -0.00001 -0.00005 -0.00010 -0.00015 3.14037 D71 3.09897 -0.00000 -0.00004 -0.00002 -0.00006 3.09890 D72 -0.02969 0.00000 0.00004 -0.00003 0.00001 -0.02969 D73 2.85521 -0.00000 0.00023 -0.00026 -0.00003 2.85518 D74 -0.28503 -0.00000 0.00019 -0.00022 -0.00003 -0.28506 D75 -0.29993 -0.00000 0.00015 -0.00026 -0.00011 -0.30004 D76 2.84301 -0.00000 0.00011 -0.00021 -0.00010 2.84291 D77 3.13076 -0.00000 -0.00004 0.00005 0.00001 3.13076 D78 -0.03221 -0.00000 -0.00002 0.00003 0.00001 -0.03220 D79 -0.01217 -0.00000 -0.00001 0.00000 -0.00000 -0.01217 D80 3.10805 -0.00000 0.00001 -0.00001 0.00000 3.10805 D81 -3.13414 0.00000 0.00004 -0.00005 -0.00001 -3.13415 D82 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 D83 0.00877 0.00000 0.00001 -0.00001 -0.00000 0.00877 D84 -3.14028 0.00000 -0.00001 0.00002 0.00001 -3.14028 D85 0.00688 0.00000 -0.00000 0.00001 0.00001 0.00690 D86 3.13803 -0.00000 0.00002 -0.00002 -0.00000 3.13803 D87 -3.11356 0.00000 -0.00002 0.00003 0.00001 -3.11354 D88 0.01759 -0.00000 0.00000 -0.00001 -0.00001 0.01759 D89 3.14009 -0.00000 0.00002 -0.00007 -0.00004 3.14004 D90 0.00192 -0.00000 0.00000 -0.00003 -0.00002 0.00190 D91 0.00886 -0.00000 0.00000 -0.00003 -0.00002 0.00884 D92 -3.12931 -0.00000 -0.00001 0.00001 -0.00001 -3.12931 D93 3.13976 0.00000 -0.00002 0.00006 0.00004 3.13980 D94 0.00111 0.00000 -0.00000 0.00002 0.00002 0.00113 D95 -0.00527 0.00000 -0.00000 0.00002 0.00002 -0.00525 D96 3.13928 0.00000 0.00001 -0.00001 0.00000 3.13928 D97 -0.00015 -0.00000 -0.00000 -0.00000 -0.00001 -0.00016 D98 -3.13422 -0.00000 0.00002 -0.00003 -0.00002 -3.13424 D99 3.13847 0.00000 -0.00002 0.00003 0.00001 3.13848 D100 0.00440 0.00000 -0.00000 0.00000 0.00000 0.00440 D101 -3.10123 0.00000 0.00000 0.00003 0.00003 -3.10119 D102 0.03023 0.00000 -0.00003 0.00005 0.00003 0.03025 D103 0.00023 0.00000 0.00006 -0.00006 -0.00000 0.00023 D104 3.13169 -0.00000 0.00003 -0.00004 -0.00001 3.13168 D105 -0.03108 0.00000 0.00011 -0.00009 0.00003 -0.03106 D106 3.09925 -0.00000 -0.00003 -0.00001 -0.00004 3.09921 D107 -3.13160 0.00000 0.00005 0.00001 0.00006 -3.13154 D108 -0.00126 -0.00000 -0.00009 0.00008 -0.00000 -0.00127 D109 3.14040 -0.00000 -0.00002 0.00001 -0.00001 3.14039 D110 0.00106 0.00000 0.00001 0.00000 0.00001 0.00107 D111 0.00905 -0.00000 0.00001 -0.00001 -0.00000 0.00904 D112 -3.13030 0.00000 0.00004 -0.00002 0.00002 -3.13028 D113 -3.14067 0.00000 -0.00002 0.00003 0.00001 -3.14066 D114 -0.00042 0.00000 0.00002 -0.00001 0.00000 -0.00042 D115 -0.00133 -0.00000 -0.00005 0.00004 -0.00001 -0.00134 D116 3.13892 -0.00000 -0.00002 -0.00000 -0.00002 3.13890 D117 0.00031 0.00000 0.00002 -0.00002 0.00000 0.00031 D118 3.14137 -0.00000 0.00001 -0.00003 -0.00002 3.14135 D119 -3.13992 0.00000 -0.00001 0.00002 0.00001 -3.13991 D120 0.00114 -0.00000 -0.00002 0.00001 -0.00001 0.00113 D121 3.13152 -0.00000 -0.00009 0.00003 -0.00006 3.13146 D122 0.00100 0.00000 0.00005 -0.00004 0.00000 0.00101 D123 -0.00955 -0.00000 -0.00008 0.00004 -0.00004 -0.00959 D124 -3.14007 0.00000 0.00006 -0.00003 0.00002 -3.14005 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002119 0.000006 NO RMS Displacement 0.000293 0.000004 NO Predicted change in Energy=-4.528281D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996062 7.975465 6.694724 2 9 0 -2.036524 10.788401 2.824892 3 9 0 2.442055 9.509966 0.036085 4 8 0 1.048038 8.396377 4.482543 5 7 0 1.087874 11.140129 5.107436 6 7 0 2.085292 10.850163 5.968027 7 7 0 2.744771 12.432160 4.489112 8 7 0 -0.526561 7.362108 6.472561 9 7 0 3.815015 4.284297 11.924666 10 6 0 3.051888 11.652141 5.557612 11 6 0 1.500424 12.075005 4.230994 12 6 0 -0.147614 10.400117 5.136174 13 6 0 -0.088365 9.166171 4.192654 14 6 0 -1.387582 8.313765 4.363378 15 6 0 -1.369076 7.090734 3.439385 16 6 0 -1.516102 7.867630 5.791477 17 6 0 -2.201112 7.295114 8.054670 18 6 0 -0.886246 7.038939 7.760764 19 6 0 3.019070 4.755587 11.219895 20 6 0 0.114837 6.460446 8.663664 21 6 0 -0.087854 6.429552 10.051259 22 6 0 0.859402 5.868899 10.893229 23 6 0 2.038457 5.333172 10.354687 24 6 0 2.256753 5.367813 8.970586 25 6 0 1.300353 5.927643 8.137032 26 6 0 0.049300 9.649050 2.757753 27 6 0 1.190350 9.339079 2.018295 28 6 0 1.331662 9.823045 0.725401 29 6 0 0.368050 10.619917 0.122766 30 6 0 -0.775645 10.936151 0.850217 31 6 0 -0.914199 10.450060 2.141116 32 1 0 4.012595 11.679129 6.053296 33 1 0 0.868481 12.458370 3.442513 34 1 0 0.877177 7.968456 5.343939 35 1 0 -2.246363 8.943933 4.116464 36 1 0 -2.738859 7.101256 8.972082 37 1 0 -0.984768 6.864914 10.480959 38 1 0 0.700087 5.850039 11.966491 39 1 0 3.171496 4.954032 8.558533 40 1 0 1.461235 5.950840 7.064569 41 1 0 1.965571 8.728023 2.463796 42 1 0 0.514382 10.981969 -0.889152 43 1 0 -1.561506 11.555145 0.430156 44 1 0 -0.969701 11.060725 4.857136 45 1 0 -0.293611 10.073038 6.167056 46 1 0 -0.484542 6.483132 3.642704 47 1 0 -2.260631 6.477380 3.594014 48 1 0 -1.341048 7.403540 2.392349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879439 0.000000 3 F 8.733000 5.428583 0.000000 4 O 4.628786 4.240767 4.791070 0.000000 5 N 5.404915 3.885303 5.496348 2.814294 0.000000 6 N 5.883207 5.183866 6.091908 3.050184 1.348903 7 N 7.594999 5.322814 5.334820 4.377955 2.190201 8 N 2.554212 5.227328 7.406362 2.740300 4.329365 9 N 9.347073 12.623381 13.058751 8.941507 10.045613 10 C 7.168588 5.840012 5.953829 3.971295 2.078982 11 C 6.564646 4.017770 5.006331 3.714866 1.346233 12 C 4.052366 3.010111 5.788753 2.423178 1.440442 13 C 4.016570 2.880577 4.878349 1.402865 2.473231 14 C 2.852513 2.985279 5.901058 2.439932 3.830122 15 C 3.745273 3.807338 5.653305 2.938592 5.021613 16 C 1.737171 4.195517 7.175571 2.927063 4.237670 17 C 1.715889 6.291321 9.526923 4.952761 5.855574 18 C 2.542606 6.304319 8.766655 4.041142 5.268497 19 C 8.186977 11.507820 12.166127 7.907732 9.047322 20 C 3.981168 7.579631 9.441961 4.701113 5.957599 21 C 4.702536 8.661251 10.779291 6.014088 6.929160 22 C 6.076978 9.883620 11.560265 6.893520 7.830291 23 C 6.761910 10.151985 11.139212 6.696733 7.884035 24 C 6.290585 9.251191 9.849724 5.547587 7.043425 25 C 4.973230 7.936028 8.930950 4.417420 6.032712 26 C 5.251177 2.377664 3.626582 2.354054 2.970347 27 C 6.422965 3.628202 2.350558 2.642245 3.577299 28 C 7.601023 4.084660 1.343931 4.028888 4.582180 29 C 7.842258 3.621029 2.353933 4.941070 5.063171 30 C 6.917671 2.347549 3.612535 4.792709 4.651690 31 C 5.585080 1.357069 4.071778 3.681069 3.644660 32 H 7.952976 6.914321 6.586251 4.693860 3.120764 33 H 6.753370 3.407243 4.772104 4.196867 2.134915 34 H 4.102030 4.773608 5.744424 0.976890 3.187449 35 H 2.854366 2.261471 6.241085 3.359599 4.113689 36 H 2.452907 7.202517 10.606404 6.014473 6.774354 37 H 4.428792 8.666908 11.306405 6.516032 7.172729 38 H 6.780153 10.744547 12.600163 7.912925 8.670759 39 H 7.116292 9.697317 9.691271 5.742169 7.383722 40 H 4.909521 7.321965 7.939079 3.580258 5.558641 41 H 6.563909 4.515785 2.594658 2.242141 3.684758 42 H 8.881298 4.509846 2.595916 5.985414 6.026024 43 H 7.356417 2.558964 4.512932 5.762757 5.391512 44 H 4.123311 2.311339 6.106347 3.363085 2.074264 45 H 3.461428 3.836606 6.737189 2.729248 2.042052 46 H 4.224881 4.648957 5.543861 2.591262 5.128893 47 H 3.521295 4.384823 6.631040 3.926745 5.936679 48 H 4.645063 3.482537 4.929592 3.326014 5.218568 6 7 8 9 10 6 N 0.000000 7 N 2.263806 0.000000 8 N 4.386668 6.351465 0.000000 9 N 9.032391 11.082444 7.618901 0.000000 10 C 1.321331 1.358103 5.660990 9.767644 0.000000 11 C 2.204448 1.320069 5.598633 11.191293 2.084651 12 C 2.424951 3.593575 3.340513 9.959383 3.461500 13 C 3.273005 4.333732 2.940175 9.942488 4.231353 14 C 4.590105 5.835523 2.468938 10.023806 5.681535 15 C 5.697367 6.823232 3.159689 10.332032 6.696137 16 C 4.679392 6.378568 1.303311 8.881277 5.936644 17 C 5.946907 7.972716 2.304708 7.761164 7.267254 18 C 5.154549 7.278381 1.375965 6.857695 6.453248 19 C 8.099254 10.213151 6.473224 1.162904 8.923282 20 C 5.515321 7.746277 2.454653 5.390832 6.725141 21 C 6.398215 8.659824 3.724139 4.831579 7.571412 22 C 7.111499 9.361823 4.867533 3.508628 8.168335 23 C 7.048558 9.235772 5.076101 2.592514 7.998021 24 C 6.253073 8.380142 4.238417 3.511236 7.195374 25 C 5.436168 7.596211 2.857581 4.834281 6.518524 26 C 3.986702 4.243686 4.400172 11.269138 4.568054 27 C 4.322577 4.253035 5.166883 11.426979 4.619777 28 C 5.395188 4.792690 6.522196 12.738457 5.445643 29 C 6.096639 5.291314 7.192603 13.831359 6.148660 30 C 5.863815 5.279482 6.666826 13.710023 6.109191 31 C 4.878757 4.778061 5.333584 12.493996 5.370967 32 H 2.099751 2.149676 6.278248 9.444340 1.081383 33 H 3.231900 2.148609 6.090913 12.142671 3.144983 34 H 3.186418 4.913582 1.900506 8.093817 4.283054 35 H 5.081853 6.100657 3.318295 10.927970 6.122317 36 H 6.808163 8.864861 3.348121 7.720509 8.117999 37 H 6.758256 8.989211 4.065023 5.637534 7.965643 38 H 7.931053 10.169378 5.828747 3.486555 8.959301 39 H 6.531074 8.524359 4.881161 3.491921 7.340606 40 H 5.059172 7.091401 2.508682 5.651387 6.107858 41 H 4.098469 4.292982 4.913923 10.614858 4.393433 42 H 7.036052 6.000284 8.269327 14.830607 6.960519 43 H 6.668144 5.982332 7.427201 14.625182 6.898088 44 H 3.257514 3.976629 4.060263 10.897865 4.124757 45 H 2.510520 4.196751 2.738017 9.140043 3.749313 46 H 5.575135 6.821716 2.963520 9.587072 6.549188 47 H 6.606376 7.830367 3.475021 10.541482 7.671814 48 H 6.033613 6.810092 4.160918 11.277399 6.882397 11 12 13 14 15 11 C 0.000000 12 C 2.518061 0.000000 13 C 3.314670 1.554466 0.000000 14 C 4.743947 2.547077 1.563236 0.000000 15 C 5.805483 3.914471 2.552464 1.532942 0.000000 16 C 5.407083 2.952232 2.506168 1.501672 2.481436 17 C 7.153267 4.730276 4.783274 3.914730 4.694136 18 C 6.596775 4.327998 4.230028 3.663161 4.348578 19 C 10.233518 8.882582 8.859543 8.893313 9.232826 20 C 7.286404 5.294627 5.229930 4.917775 5.467391 21 C 8.262521 6.318783 6.466246 6.131194 6.767243 22 C 9.127543 7.395249 7.527813 7.325657 7.875201 23 C 9.123673 7.595112 7.562136 7.517809 7.907067 24 C 8.247556 6.768144 6.538787 6.571618 6.834419 25 C 7.286098 5.577166 5.289113 5.211433 5.526891 26 C 3.187704 2.501952 1.520219 2.534887 3.003564 27 C 3.532346 3.554872 2.528408 3.632688 3.691235 28 C 4.170010 4.687876 3.803919 4.786135 4.703744 29 C 4.503009 5.044649 4.345766 5.136475 5.145163 30 C 4.231682 4.364766 3.844095 4.426475 4.673669 31 C 3.583077 3.092009 2.557182 3.118702 3.630081 32 H 3.128659 4.447958 5.157017 6.583571 7.539781 33 H 1.080751 2.852603 3.509536 4.807865 5.815341 34 H 4.300096 2.646948 1.921523 2.491961 3.073008 35 H 4.884173 2.750460 2.170748 1.093427 2.159262 36 H 8.073885 5.684297 5.842253 4.953411 5.699750 37 H 8.507837 6.462601 6.755893 6.299699 7.055668 38 H 9.961358 8.250760 8.488282 8.260486 8.861845 39 H 8.498725 7.238016 6.886923 7.047859 7.168540 40 H 6.748043 5.109127 4.581213 4.582096 4.738353 41 H 3.813350 3.795136 2.720217 3.876037 3.840881 42 H 5.327560 6.089445 5.430026 6.190788 6.117626 43 H 4.908364 5.047750 4.694010 5.099709 5.387341 44 H 2.742688 1.090914 2.192630 2.822094 4.234424 45 H 3.312819 1.091336 2.182383 2.746828 4.182219 46 H 5.962820 4.205561 2.767327 2.164733 1.092209 47 H 6.773823 4.714972 3.508091 2.174039 1.093153 48 H 5.768636 4.234659 2.813749 2.171551 1.093123 16 17 18 19 20 16 C 0.000000 17 C 2.432910 0.000000 18 C 2.227451 1.371451 0.000000 19 C 7.727892 6.611969 5.694802 0.000000 20 C 3.590207 2.535974 1.466987 4.227934 0.000000 21 C 4.717383 3.033385 2.501030 3.717639 1.402661 22 C 5.972086 4.411151 3.772084 2.451599 2.423894 23 C 6.315161 5.207038 4.265204 1.429611 2.798324 24 C 5.530846 4.942261 3.759624 2.452619 2.424015 25 C 4.146999 3.759923 2.481486 3.719105 1.402380 26 C 3.850640 6.217933 5.719969 10.216328 6.712025 27 C 4.871032 7.219254 6.525247 10.441362 7.321488 28 C 6.131764 8.519923 7.884586 11.775434 8.706535 29 C 6.577188 8.976080 8.528522 12.828271 9.503276 30 C 5.863459 8.197148 7.934491 12.654226 9.048472 31 C 4.511803 6.824950 6.573962 11.415859 7.714893 32 H 6.720310 7.863539 6.960277 8.695761 7.017207 33 H 5.681440 7.573216 7.148188 11.155517 7.987709 34 H 2.436851 4.156598 3.132843 7.031151 3.725028 35 H 2.120702 4.269674 4.331264 9.783953 5.693857 36 H 3.492665 1.080925 2.214351 6.611245 2.940976 37 H 4.824831 2.747989 2.727535 4.585412 2.162241 38 H 6.863888 5.080113 4.649524 2.670750 3.409366 39 H 6.174077 5.882130 4.631257 2.673099 3.409325 40 H 3.762897 4.024942 2.679425 4.595890 2.151649 41 H 4.892422 7.118451 6.248499 9.672609 6.856055 42 H 7.645442 10.047823 9.608865 13.844504 10.576393 43 H 6.507195 8.757292 8.636545 13.551166 9.826329 44 H 3.371558 5.091210 4.961127 9.805598 6.068644 45 H 2.549385 3.862448 3.478057 8.048621 4.410295 46 H 2.756479 4.803266 4.174770 8.524876 5.056660 47 H 2.704804 4.535381 4.423357 9.433656 5.598615 48 H 3.435128 5.728293 5.399969 10.195482 6.506799 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411497 1.402570 0.000000 24 C 2.791474 2.429040 1.401638 0.000000 25 C 2.417292 2.791865 2.411677 1.386694 0.000000 26 C 7.973658 9.007318 8.960857 7.861370 6.659629 27 C 8.638731 9.534995 9.287734 8.077284 7.006350 28 C 10.025091 10.919845 10.648082 9.417428 8.373016 29 C 10.786195 11.782040 11.637532 10.461153 9.333547 30 C 10.268479 11.367168 11.386285 10.302534 9.082543 31 C 8.911661 10.036542 10.117484 9.084373 7.829911 32 H 7.768877 8.193068 7.916462 7.171212 6.691622 33 H 8.996486 9.946577 9.995772 9.097411 8.054528 34 H 5.045629 5.933218 5.779350 4.671096 3.485020 35 H 6.797284 8.063880 8.385267 7.525236 6.151599 36 H 2.940006 4.261102 5.278302 5.287813 4.288346 37 H 1.085650 2.136112 3.391470 3.876854 3.405033 38 H 2.150535 1.085185 2.157845 3.410454 3.876996 39 H 3.876694 3.410802 2.157242 1.085246 2.150989 40 H 3.398406 3.876539 3.396995 2.146082 1.084711 41 H 8.189575 8.969590 8.590489 7.328991 6.361624 42 H 11.865066 12.848619 12.675000 11.479069 10.374775 43 H 11.000408 12.151958 12.254346 11.216110 9.962678 44 H 7.014580 8.169155 8.489814 7.729147 6.500723 45 H 5.329574 6.429691 6.741003 6.041794 4.858583 46 H 6.421044 7.399566 7.262138 6.094666 4.867587 47 H 6.813169 7.961369 8.093088 7.109530 5.798434 48 H 7.821641 8.914150 8.894173 7.769270 6.492816 26 27 28 29 30 26 C 0.000000 27 C 1.394588 0.000000 28 C 2.409394 1.387720 0.000000 29 C 2.826188 2.430999 1.388064 0.000000 30 C 2.444556 2.789298 2.386488 1.391843 0.000000 31 C 1.396492 2.382959 2.727873 2.397239 1.386327 32 H 5.539814 5.451801 6.246513 7.041010 7.109943 33 H 3.005367 3.444121 3.813420 3.827670 3.426412 34 H 3.193452 3.610622 4.997694 5.877934 5.633167 35 H 2.759231 4.045918 5.007434 5.059022 4.098818 36 H 7.272068 8.294678 9.590882 10.017198 9.193765 37 H 8.274577 9.081261 10.454056 11.100555 10.458006 38 H 9.982829 10.553689 11.939253 12.772463 12.313321 39 H 8.089521 8.119623 9.404798 10.541524 10.525388 40 H 5.849700 6.084277 7.429388 8.437060 8.274970 41 H 2.146345 1.082972 2.150100 3.407603 3.872174 42 H 3.910612 3.407238 2.148914 1.084653 2.166027 43 H 3.412565 3.873738 3.384931 2.166178 1.084981 44 H 2.727380 3.960923 4.888697 4.939449 4.013550 45 H 3.452637 4.466884 5.684682 6.104942 5.407966 46 H 3.330340 3.687873 4.792105 5.498170 5.264229 47 H 4.011808 4.751998 5.685682 6.010004 5.441897 48 H 2.666253 3.208459 3.971913 4.291516 3.895791 31 32 33 34 35 31 C 0.000000 32 H 6.410075 0.000000 33 H 2.984106 4.160392 0.000000 34 H 4.430064 4.909494 4.875943 0.000000 35 H 2.818701 7.099801 4.744232 3.494961 0.000000 36 H 7.823424 8.663624 8.502218 5.195303 5.216804 37 H 9.078063 8.231312 9.179379 5.574371 6.813276 38 H 10.968323 8.939624 10.786872 6.955375 8.937375 39 H 9.385226 7.225690 9.369772 4.968326 8.062536 40 H 7.079976 6.351804 7.471185 2.715229 5.603233 41 H 3.370848 5.077780 4.009611 3.171241 4.529715 42 H 3.392093 7.805198 4.590039 6.932842 6.068895 43 H 2.137195 7.918692 3.974286 6.554142 4.569061 44 H 2.784377 5.161056 2.708041 3.634565 2.580556 45 H 4.090900 4.597378 3.803078 2.545098 3.048450 46 H 4.263319 7.282416 6.129781 2.637171 3.063331 47 H 4.439141 8.512322 6.751780 3.889908 2.521317 48 H 3.086520 7.768185 5.615708 3.735176 2.482937 36 37 38 39 40 36 H 0.000000 37 H 2.325812 0.000000 38 H 4.728465 2.464856 0.000000 39 H 6.301896 4.962028 4.304052 0.000000 40 H 4.754246 4.300021 4.961687 2.480029 0.000000 41 H 8.193646 8.743602 10.009269 7.269325 5.397612 42 H 11.085461 12.185114 13.843364 11.517596 9.458883 43 H 9.705039 11.106283 13.067137 11.491149 9.195686 44 H 5.978302 7.016583 8.971196 8.254790 6.073973 45 H 4.762237 5.420287 7.242555 6.627997 4.569194 46 H 5.819475 6.867147 8.431463 6.314280 3.972222 47 H 5.435213 7.014843 8.902684 7.514988 5.116081 48 H 6.733360 8.114349 9.911801 8.024025 5.638508 41 42 43 44 45 41 H 0.000000 42 H 4.292840 0.000000 43 H 4.956671 2.525553 0.000000 44 H 4.448079 5.935363 4.493644 0.000000 45 H 4.541707 7.160243 6.059391 1.774405 0.000000 46 H 3.525963 6.463366 6.099642 4.760733 4.392747 47 H 4.919713 6.934753 6.023492 4.926360 4.839263 48 H 3.562737 5.197694 4.597241 4.425843 4.740439 46 47 48 46 H 0.000000 47 H 1.776766 0.000000 48 H 1.773173 1.774093 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333931 0.0738604 0.0661323 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3314493680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2770713070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000347 0.000058 -0.000020 Rot= 1.000000 -0.000002 -0.000005 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2363 852. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1356. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2196 1150. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 6 cycles NFock= 6 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 0.000004856 -0.000012212 -0.000004206 2 9 0.000002565 -0.000002008 -0.000002238 3 9 0.000004281 0.000003244 -0.000000239 4 8 0.000002640 0.000002143 -0.000001861 5 7 -0.000000173 0.000008157 0.000001293 6 7 0.000001699 -0.000000741 0.000004730 7 7 -0.000003787 0.000006553 0.000001568 8 7 0.000000773 -0.000006138 0.000000824 9 7 -0.000000021 0.000008290 -0.000002156 10 6 -0.000008852 -0.000002075 0.000001943 11 6 0.000001553 -0.000001975 0.000001560 12 6 -0.000004254 -0.000006987 -0.000001979 13 6 0.000007212 0.000010459 -0.000001027 14 6 -0.000001558 -0.000011711 0.000003867 15 6 0.000003686 0.000002696 0.000003381 16 6 -0.000006631 0.000005490 -0.000002265 17 6 -0.000002929 0.000002735 0.000000324 18 6 -0.000001278 -0.000003607 -0.000002703 19 6 -0.000001015 -0.000011463 0.000007066 20 6 0.000002469 -0.000002719 0.000000375 21 6 -0.000001179 0.000000078 -0.000002381 22 6 0.000001865 -0.000001477 -0.000001647 23 6 -0.000001403 0.000006703 -0.000001896 24 6 0.000000168 0.000002521 0.000000781 25 6 -0.000002652 -0.000001401 0.000000035 26 6 -0.000001673 -0.000000258 -0.000000036 27 6 0.000004587 0.000001249 -0.000001713 28 6 -0.000001838 0.000001363 0.000003962 29 6 0.000004166 0.000002217 -0.000000958 30 6 0.000001408 -0.000001068 0.000001163 31 6 -0.000005160 -0.000000691 0.000002331 32 1 -0.000003456 0.000004033 0.000002387 33 1 -0.000001744 0.000001547 0.000000170 34 1 0.000000962 0.000000017 0.000000220 35 1 0.000000076 0.000000420 -0.000003068 36 1 -0.000000286 -0.000003705 -0.000000783 37 1 -0.000002870 -0.000001341 -0.000001615 38 1 -0.000001941 -0.000001048 0.000000174 39 1 0.000001465 0.000001652 0.000000726 40 1 0.000001782 0.000000875 -0.000000847 41 1 0.000000950 0.000002341 0.000001231 42 1 0.000001410 0.000001642 0.000001041 43 1 0.000000419 -0.000000609 -0.000001066 44 1 -0.000003183 0.000001358 -0.000000688 45 1 -0.000000692 -0.000000280 0.000000979 46 1 0.000001868 0.000000177 -0.000001590 47 1 0.000002848 -0.000003146 -0.000002722 48 1 0.000002865 -0.000001301 -0.000002447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012212 RMS 0.000003441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012150 RMS 0.000001849 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= -2.92D-08 DEPred=-4.53D-08 R= 6.46D-01 Trust test= 6.46D-01 RLast= 1.50D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00317 0.00338 0.00813 0.00991 Eigenvalues --- 0.01111 0.01175 0.01287 0.01625 0.01676 Eigenvalues --- 0.01803 0.01864 0.02042 0.02063 0.02088 Eigenvalues --- 0.02126 0.02135 0.02168 0.02170 0.02174 Eigenvalues --- 0.02185 0.02198 0.02204 0.02205 0.02217 Eigenvalues --- 0.02219 0.02229 0.02234 0.02244 0.02246 Eigenvalues --- 0.02354 0.02403 0.02507 0.02513 0.03058 Eigenvalues --- 0.03218 0.04481 0.04673 0.05045 0.05280 Eigenvalues --- 0.05535 0.05562 0.05649 0.05885 0.06078 Eigenvalues --- 0.07068 0.08275 0.08435 0.09514 0.12542 Eigenvalues --- 0.14865 0.15767 0.15961 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16015 0.16028 0.16087 0.16417 0.17961 Eigenvalues --- 0.19153 0.19819 0.21228 0.22036 0.22402 Eigenvalues --- 0.22456 0.22955 0.23277 0.23498 0.23782 Eigenvalues --- 0.24070 0.24460 0.24646 0.24857 0.24964 Eigenvalues --- 0.25002 0.25014 0.25206 0.25724 0.25888 Eigenvalues --- 0.26551 0.28169 0.29084 0.30213 0.30688 Eigenvalues --- 0.30878 0.32598 0.33263 0.34436 0.34482 Eigenvalues --- 0.34488 0.34581 0.34722 0.34969 0.35287 Eigenvalues --- 0.35360 0.35369 0.35391 0.35428 0.35435 Eigenvalues --- 0.35644 0.35885 0.35900 0.35984 0.36246 Eigenvalues --- 0.39605 0.40951 0.41462 0.41619 0.42320 Eigenvalues --- 0.42914 0.43460 0.45366 0.46117 0.46360 Eigenvalues --- 0.46552 0.46829 0.46877 0.47069 0.47454 Eigenvalues --- 0.47784 0.47840 0.48320 0.50619 0.50860 Eigenvalues --- 0.52407 0.53345 0.54076 0.56107 0.59439 Eigenvalues --- 0.64034 0.64410 1.26120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.10925286D-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: 0.97647 -0.08749 0.12983 -0.01881 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024419 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28278 -0.00000 0.00001 -0.00001 -0.00001 3.28277 R2 3.24256 -0.00000 0.00000 -0.00001 -0.00001 3.24255 R3 2.56449 -0.00000 0.00000 -0.00001 -0.00001 2.56448 R4 2.53966 0.00000 0.00000 -0.00000 0.00000 2.53966 R5 2.65103 0.00000 0.00001 -0.00001 -0.00000 2.65103 R6 1.84605 0.00000 -0.00002 0.00002 0.00000 1.84606 R7 2.54906 0.00000 0.00000 0.00001 0.00001 2.54906 R8 2.54401 0.00000 0.00000 -0.00000 0.00000 2.54401 R9 2.72204 0.00000 0.00000 0.00001 0.00001 2.72205 R10 2.49695 -0.00000 0.00000 -0.00001 -0.00000 2.49695 R11 2.56644 0.00000 -0.00000 0.00001 0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46290 0.00000 -0.00000 0.00001 0.00000 2.46290 R14 2.60020 -0.00000 -0.00000 0.00000 -0.00000 2.60020 R15 2.19757 -0.00000 -0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 -0.00000 0.00000 -0.00000 0.00000 2.04352 R17 2.04232 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93751 -0.00000 0.00001 -0.00001 -0.00001 2.93751 R19 2.06153 0.00000 0.00000 0.00001 0.00001 2.06154 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95409 0.00001 -0.00000 0.00004 0.00003 2.95412 R22 2.87280 -0.00000 0.00001 -0.00001 0.00000 2.87280 R23 2.89684 -0.00000 0.00001 -0.00002 -0.00001 2.89683 R24 2.83775 -0.00000 -0.00000 -0.00001 -0.00001 2.83774 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06398 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 -0.00000 0.00000 0.00000 2.06576 R28 2.06570 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 -0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R31 2.77220 -0.00000 0.00000 -0.00001 -0.00001 2.77220 R32 2.70157 0.00000 0.00000 0.00001 0.00001 2.70158 R33 2.65065 -0.00000 0.00000 -0.00001 -0.00001 2.65064 R34 2.65011 -0.00000 0.00000 -0.00001 -0.00000 2.65011 R35 2.61885 0.00000 -0.00000 0.00000 0.00000 2.61885 R36 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05070 0.00000 0.00000 0.00000 0.00000 2.05070 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.62047 -0.00000 -0.00000 0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05082 R42 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63539 0.00000 -0.00000 0.00001 0.00001 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 -0.00000 -0.00000 0.00000 -0.00000 2.62306 R48 2.63020 0.00000 0.00000 -0.00000 0.00000 2.63020 R49 2.04970 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R50 2.61978 0.00000 -0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 -0.00000 0.00000 2.05032 A1 1.56359 0.00000 0.00000 0.00001 0.00001 1.56360 A2 1.85552 0.00000 0.00003 -0.00003 -0.00000 1.85552 A3 1.91563 0.00000 -0.00000 -0.00000 -0.00001 1.91562 A4 2.10721 -0.00000 0.00000 -0.00001 -0.00001 2.10720 A5 2.25569 0.00000 0.00000 0.00001 0.00001 2.25571 A6 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78471 A7 1.78402 -0.00000 0.00000 -0.00000 0.00000 1.78402 A8 1.96262 -0.00000 -0.00000 -0.00000 -0.00001 1.96261 A9 2.01257 0.00000 -0.00000 -0.00000 -0.00000 2.01257 A10 2.12078 -0.00000 0.00000 0.00001 0.00001 2.12078 A11 2.14981 -0.00000 0.00000 -0.00001 -0.00001 2.14981 A12 1.92779 0.00000 -0.00000 0.00000 0.00000 1.92779 A13 2.14375 0.00000 0.00001 -0.00001 -0.00000 2.14375 A14 2.21163 -0.00000 -0.00001 0.00001 -0.00000 2.21163 A15 1.94229 0.00000 -0.00000 0.00001 0.00001 1.94230 A16 1.90726 -0.00000 0.00000 0.00001 0.00001 1.90727 A17 1.86247 -0.00000 -0.00000 -0.00002 -0.00002 1.86245 A18 1.93282 0.00000 0.00000 0.00000 0.00001 1.93282 A19 1.91829 0.00000 -0.00000 0.00000 -0.00000 1.91829 A20 1.89894 0.00000 0.00000 -0.00000 0.00000 1.89895 A21 1.91881 -0.00000 -0.00001 0.00001 0.00000 1.91882 A22 1.92993 0.00000 0.00002 -0.00004 -0.00002 1.92991 A23 1.87128 -0.00000 -0.00001 0.00002 0.00001 1.87129 A24 1.91228 0.00000 0.00001 -0.00000 0.00000 1.91228 A25 1.90098 0.00000 -0.00001 0.00001 0.00001 1.90099 A26 1.93002 -0.00000 -0.00001 0.00000 -0.00001 1.93001 A27 1.93819 -0.00000 0.00001 -0.00002 -0.00001 1.93818 A28 1.91452 0.00001 0.00005 -0.00004 0.00001 1.91452 A29 1.89002 -0.00000 -0.00002 0.00001 -0.00001 1.89001 A30 1.91477 -0.00000 -0.00003 0.00003 0.00001 1.91478 A31 1.91047 0.00000 -0.00001 0.00001 0.00000 1.91047 A32 1.89521 -0.00000 -0.00000 0.00001 0.00001 1.89522 A33 1.91921 0.00000 -0.00001 0.00001 0.00000 1.91921 A34 1.93109 0.00000 -0.00000 0.00001 0.00001 1.93110 A35 1.92767 0.00000 0.00002 -0.00002 -0.00000 1.92767 A36 1.89868 -0.00000 -0.00001 0.00000 -0.00000 1.89867 A37 1.89308 -0.00000 -0.00000 -0.00000 -0.00000 1.89308 A38 1.89332 -0.00000 0.00000 -0.00001 -0.00000 1.89331 A39 1.98144 -0.00000 0.00000 -0.00000 -0.00000 1.98143 A40 2.15190 0.00000 -0.00001 0.00002 0.00001 2.15191 A41 2.14985 0.00000 0.00001 -0.00002 -0.00001 2.14984 A42 1.92665 -0.00000 -0.00000 -0.00001 -0.00001 1.92663 A43 2.10982 0.00000 0.00000 0.00001 0.00001 2.10983 A44 2.24637 0.00000 0.00000 -0.00000 -0.00000 2.24637 A45 1.99038 0.00000 0.00000 0.00001 0.00001 1.99039 A46 2.08341 -0.00000 -0.00000 -0.00001 -0.00001 2.08340 A47 2.20932 -0.00000 -0.00000 -0.00000 -0.00000 2.20932 A48 2.11641 -0.00000 -0.00000 -0.00001 -0.00001 2.11640 A49 2.08929 0.00000 -0.00000 -0.00000 -0.00000 2.08929 A50 2.07748 0.00000 0.00000 0.00001 0.00001 2.07749 A51 2.10734 -0.00000 -0.00000 -0.00000 -0.00000 2.10733 A52 2.09682 -0.00000 -0.00000 -0.00000 -0.00000 2.09682 A53 2.07883 0.00000 0.00000 0.00001 0.00001 2.07884 A54 2.08960 -0.00000 0.00000 -0.00000 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D115 -0.00134 -0.00000 -0.00000 -0.00002 -0.00002 -0.00136 D116 3.13890 -0.00000 -0.00000 -0.00001 -0.00001 3.13889 D117 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D118 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D119 -3.13991 0.00000 0.00000 0.00000 0.00001 -3.13991 D120 0.00113 -0.00000 -0.00000 -0.00000 -0.00001 0.00112 D121 3.13146 -0.00000 -0.00001 -0.00003 -0.00004 3.13142 D122 0.00101 0.00000 -0.00000 0.00000 0.00000 0.00101 D123 -0.00959 -0.00000 -0.00001 -0.00002 -0.00003 -0.00962 D124 -3.14005 0.00000 0.00000 0.00001 0.00001 -3.14003 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001439 0.000006 NO RMS Displacement 0.000244 0.000004 NO Predicted change in Energy=-4.730032D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996075 7.975365 6.694651 2 9 0 -2.036622 10.788343 2.824847 3 9 0 2.442006 9.510129 0.036014 4 8 0 1.048017 8.396416 4.482482 5 7 0 1.087849 11.140024 5.107595 6 7 0 2.085087 10.849949 5.968363 7 7 0 2.744986 12.431908 4.489599 8 7 0 -0.526575 7.362029 6.472474 9 7 0 3.815204 4.284642 11.924615 10 6 0 3.051816 11.651881 5.558178 11 6 0 1.500669 12.074842 4.231217 12 6 0 -0.147711 10.400113 5.136106 13 6 0 -0.088407 9.166175 4.192585 14 6 0 -1.387598 8.313696 4.363306 15 6 0 -1.369012 7.090672 3.439318 16 6 0 -1.516119 7.867565 5.791402 17 6 0 -2.201077 7.295195 8.054654 18 6 0 -0.886237 7.038941 7.760704 19 6 0 3.019129 4.755717 11.219850 20 6 0 0.114862 6.460484 8.663604 21 6 0 -0.087696 6.429877 10.051222 22 6 0 0.859573 5.869256 10.893199 23 6 0 2.038503 5.333278 10.354635 24 6 0 2.256665 5.367639 8.970505 25 6 0 1.300252 5.927433 8.136945 26 6 0 0.049232 9.649056 2.757681 27 6 0 1.190299 9.339142 2.018218 28 6 0 1.331594 9.823138 0.725335 29 6 0 0.367958 10.619993 0.122717 30 6 0 -0.775757 10.936155 0.850168 31 6 0 -0.914303 10.450031 2.141056 32 1 0 4.012424 11.678802 6.054058 33 1 0 0.868922 12.458252 3.442600 34 1 0 0.877157 7.968488 5.343877 35 1 0 -2.246399 8.943831 4.116369 36 1 0 -2.738791 7.101412 8.972104 37 1 0 -0.984511 6.865443 10.480926 38 1 0 0.700364 5.850614 11.966480 39 1 0 3.171313 4.953662 8.558435 40 1 0 1.461030 5.950418 7.064460 41 1 0 1.965543 8.728112 2.463713 42 1 0 0.514281 10.982079 -0.889189 43 1 0 -1.561637 11.555130 0.430114 44 1 0 -0.969707 11.060791 4.856950 45 1 0 -0.293890 10.073032 6.166963 46 1 0 -0.484445 6.483124 3.642642 47 1 0 -2.260531 6.477260 3.593932 48 1 0 -1.340993 7.403480 2.392280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879424 0.000000 3 F 8.733022 5.428585 0.000000 4 O 4.628785 4.240762 4.791100 0.000000 5 N 5.404836 3.885478 5.496475 2.814203 0.000000 6 N 5.882936 5.184012 6.092231 3.050112 1.348907 7 N 7.594920 5.323202 5.335073 4.377778 2.190202 8 N 2.554206 5.227337 7.406404 2.740322 4.329262 9 N 9.347057 12.623303 13.058722 8.941440 10.045222 10 C 7.168356 5.840291 5.954264 3.971194 2.078987 11 C 6.564672 4.018132 5.006355 3.714679 1.346233 12 C 4.052362 3.010087 5.788751 2.423177 1.440448 13 C 4.016577 2.880569 4.878358 1.402865 2.473238 14 C 2.852514 2.985291 5.901082 2.439931 3.830135 15 C 3.745292 3.807367 5.653327 2.938570 5.021610 16 C 1.737167 4.195511 7.175601 2.927071 4.237597 17 C 1.715885 6.291264 9.526948 4.952748 5.855331 18 C 2.542592 6.304291 8.766687 4.041140 5.268290 19 C 8.186955 11.507791 12.166169 7.907723 9.047037 20 C 3.981152 7.579599 9.441993 4.701105 5.957348 21 C 4.702528 8.661121 10.779227 6.013982 6.928696 22 C 6.076966 9.883504 11.560212 6.893427 7.829834 23 C 6.761884 10.151950 11.139247 6.696720 7.883747 24 C 6.290551 9.251241 9.849858 5.547673 7.043340 25 C 4.973194 7.936092 8.931091 4.417532 6.032675 26 C 5.251178 2.377662 3.626587 2.354064 2.970490 27 C 6.422977 3.628203 2.350561 2.642267 3.577419 28 C 7.601034 4.084661 1.343932 4.028909 4.582336 29 C 7.842263 3.621030 2.353931 4.941085 5.063367 30 C 6.917664 2.347550 3.612533 4.792717 4.651911 31 C 5.585067 1.357065 4.071784 3.681074 3.644867 32 H 7.952664 6.914599 6.586820 4.693784 3.120771 33 H 6.753541 3.407697 4.771881 4.196658 2.134916 34 H 4.102019 4.773595 5.744460 0.976892 3.187297 35 H 2.854378 2.261473 6.241085 3.359595 4.113758 36 H 2.452913 7.202448 10.606426 6.014454 6.774067 37 H 4.428791 8.666696 11.306262 6.515855 7.172127 38 H 6.780148 10.744380 12.600055 7.912787 8.670196 39 H 7.116252 9.697428 9.691487 5.742328 7.383779 40 H 4.909476 7.322118 7.939327 3.580516 5.558831 41 H 6.563926 4.515783 2.594665 2.242166 3.684804 42 H 8.881304 4.509845 2.595913 5.985430 6.026222 43 H 7.356410 2.558969 4.512926 5.762765 5.391746 44 H 4.123490 2.311272 6.106207 3.363083 2.074280 45 H 3.461281 3.836472 6.737248 2.729327 2.042041 46 H 4.224906 4.648973 5.543883 2.591228 5.128832 47 H 3.521335 4.384867 6.631058 3.926725 5.936682 48 H 4.645077 3.482573 4.929608 3.325994 5.218618 6 7 8 9 10 6 N 0.000000 7 N 2.263803 0.000000 8 N 4.386399 6.351266 0.000000 9 N 9.031805 11.081641 7.618872 0.000000 10 C 1.321329 1.358104 5.660711 9.766806 0.000000 11 C 2.204447 1.320069 5.598531 11.190740 2.084653 12 C 2.424953 3.593586 3.340564 9.959294 3.461509 13 C 3.273006 4.333745 2.940209 9.942426 4.231381 14 C 4.590025 5.835568 2.468931 10.023763 5.681513 15 C 5.697284 6.823259 3.159647 10.331998 6.696112 16 C 4.679168 6.378473 1.303312 8.881253 5.936452 17 C 5.946435 7.972388 2.304716 7.761164 7.266773 18 C 5.154128 7.278049 1.375965 6.857686 6.452797 19 C 8.098778 10.212509 6.473211 1.162902 8.922593 20 C 5.514844 7.745822 2.454644 5.390827 6.724579 21 C 6.397480 8.659105 3.724105 4.831590 7.570555 22 C 7.110780 9.361050 4.867503 3.508643 8.167443 23 C 7.048064 9.235167 5.076084 2.592516 7.997346 24 C 6.252841 8.379789 4.238417 3.511224 7.194994 25 C 5.435979 7.595957 2.857591 4.834273 6.518229 26 C 3.986895 4.243924 4.400197 11.269080 4.568326 27 C 4.322827 4.253231 5.166917 11.426933 4.620100 28 C 5.395502 4.793020 6.522228 12.738411 5.446084 29 C 6.096966 5.291781 7.192630 13.831304 6.149156 30 C 5.864110 5.279996 6.666843 13.709957 6.109659 31 C 4.878991 4.778481 5.333598 12.493930 5.371337 32 H 2.099754 2.149674 6.277907 9.443301 1.081383 33 H 3.231901 2.148608 6.090898 12.142202 3.144985 34 H 3.186205 4.913318 1.900523 8.093760 4.282809 35 H 5.081825 6.100812 3.318301 10.927936 6.122371 36 H 6.807628 8.864471 3.348129 7.720516 8.117437 37 H 6.757362 8.988363 4.064971 5.637556 7.964632 38 H 7.930209 10.168464 5.828710 3.486582 8.958257 39 H 6.531045 8.524162 4.881172 3.491899 7.340433 40 H 5.059277 7.091415 2.508719 5.651376 6.107878 41 H 4.098666 4.293000 4.913960 10.614817 4.393647 42 H 7.036399 6.000784 8.269354 14.830554 6.961053 43 H 6.668440 5.982906 7.427218 14.625115 6.898576 44 H 3.257524 3.976663 4.060434 10.897865 4.124773 45 H 2.510493 4.196738 2.738068 9.140058 3.749284 46 H 5.575002 6.821626 2.963478 9.587043 6.549082 47 H 6.606265 7.830405 3.474971 10.541461 7.671766 48 H 6.033618 6.810217 4.160886 11.277363 6.882484 11 12 13 14 15 11 C 0.000000 12 C 2.518074 0.000000 13 C 3.314664 1.554462 0.000000 14 C 4.744022 2.547091 1.563253 0.000000 15 C 5.805525 3.914468 2.552464 1.532934 0.000000 16 C 5.407066 2.952245 2.506185 1.501669 2.481432 17 C 7.153084 4.730196 4.783254 3.914735 4.694198 18 C 6.596582 4.327980 4.230028 3.663152 4.348578 19 C 10.233098 8.882568 8.859536 8.893292 9.232794 20 C 7.286118 5.294607 5.229923 4.917758 5.467375 21 C 8.262020 6.318603 6.466139 6.131143 6.767252 22 C 9.127009 7.395093 7.527720 7.325610 7.875201 23 C 9.123278 7.595090 7.562123 7.517785 7.907035 24 C 8.247360 6.768267 6.538866 6.571620 6.834356 25 C 7.285980 5.577319 5.289215 5.211443 5.526825 26 C 3.187854 2.501955 1.520219 2.534896 3.003560 27 C 3.532386 3.554877 2.528414 3.632702 3.691235 28 C 4.170128 4.687872 3.803922 4.786152 4.703759 29 C 4.503264 5.044633 4.345765 5.136494 5.145193 30 C 4.232046 4.364750 3.844090 4.426486 4.673691 31 C 3.583416 3.092002 2.557178 3.118706 3.630088 32 H 3.128660 4.447967 5.157053 6.583526 7.539739 33 H 1.080752 2.852621 3.509520 4.808006 5.815434 34 H 4.299875 2.646946 1.921521 2.491948 3.072976 35 H 4.884356 2.750474 2.170754 1.093429 2.159260 36 H 8.073663 5.684189 5.842224 4.953421 5.699836 37 H 8.507221 6.462293 6.755709 6.299618 7.055694 38 H 9.960713 8.250527 8.488142 8.260425 8.861860 39 H 8.498651 7.238237 6.887067 7.047879 7.168453 40 H 6.748141 5.109441 4.581432 4.582139 4.738247 41 H 3.813237 3.795143 2.720222 3.876048 3.840869 42 H 5.327818 6.089424 5.430024 6.190808 6.117664 43 H 4.908788 5.047734 4.694007 5.099724 5.387374 44 H 2.742735 1.090917 2.192633 2.822206 4.234497 45 H 3.312822 1.091337 2.182380 2.746750 4.182153 46 H 5.962752 4.205547 2.767318 2.164726 1.092207 47 H 6.773897 4.714985 3.508100 2.174039 1.093154 48 H 5.768739 4.234655 2.813745 2.171545 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227447 1.371451 0.000000 19 C 7.727879 6.611956 5.694794 0.000000 20 C 3.590198 2.535969 1.466983 4.227929 0.000000 21 C 4.717352 3.033387 2.501019 3.717642 1.402658 22 C 5.972058 4.411147 3.772073 2.451601 2.423889 23 C 6.315144 5.207021 4.265192 1.429615 2.798316 24 C 5.530844 4.942239 3.759615 2.452621 2.424009 25 C 4.147002 3.759901 2.481479 3.719107 1.402378 26 C 3.850649 6.217916 5.719969 10.216327 6.712020 27 C 4.871052 7.219260 6.525264 10.441380 7.321501 28 C 6.131783 8.519928 7.884602 11.775456 8.706548 29 C 6.577202 8.976071 8.528527 12.828280 9.503279 30 C 5.863461 8.197119 7.934482 12.654220 9.048459 31 C 4.511800 6.824912 6.573946 11.415848 7.714875 32 H 6.720067 7.862951 6.959729 8.694892 7.016520 33 H 5.681522 7.573183 7.148115 11.155181 7.987535 34 H 2.436849 4.156580 3.132837 7.031144 3.725017 35 H 2.120705 4.269677 4.331261 9.783942 5.693848 36 H 3.492676 1.080926 2.214351 6.611224 2.940969 37 H 4.824779 2.748001 2.727520 4.585421 2.162238 38 H 6.863853 5.080114 4.649513 2.670754 3.409362 39 H 6.174084 5.882104 4.631249 2.673102 3.409320 40 H 3.762918 4.024915 2.679422 4.595894 2.151650 41 H 4.892446 7.118469 6.248525 9.672637 6.856078 42 H 7.645457 10.047816 9.608873 13.844517 10.576398 43 H 6.507198 8.757257 8.636532 13.551157 9.826313 44 H 3.371714 5.091296 4.961253 9.805675 6.068750 45 H 2.549308 3.862269 3.478016 8.048701 4.410306 46 H 2.756483 4.803347 4.174782 8.524849 5.056653 47 H 2.704805 4.535482 4.423365 9.433617 5.598602 48 H 3.435123 5.728346 5.399969 10.195454 6.506785 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411496 1.402569 0.000000 24 C 2.791474 2.429040 1.401639 0.000000 25 C 2.417294 2.791866 2.411677 1.386694 0.000000 26 C 7.973556 9.007229 8.960851 7.861455 6.659730 27 C 8.638648 9.534923 9.287747 8.077392 7.006472 28 C 10.025007 10.919772 10.648097 9.417540 8.373138 29 C 10.786097 11.781954 11.637534 10.461251 9.333655 30 C 10.268367 11.367068 11.386272 10.302613 9.082633 31 C 8.911545 10.036440 10.117465 9.084444 7.829995 32 H 7.767851 8.191982 7.915618 7.170713 6.691228 33 H 8.996128 9.946174 9.995470 9.097273 8.054472 34 H 5.045528 5.933131 5.779338 4.671176 3.485131 35 H 6.797238 8.063838 8.385251 7.525249 6.151619 36 H 2.940027 4.261108 5.278279 5.287775 4.288309 37 H 1.085652 2.136119 3.391474 3.876856 3.405033 38 H 2.150534 1.085186 2.157846 3.410456 3.876998 39 H 3.876695 3.410803 2.157244 1.085246 2.150988 40 H 3.398409 3.876542 3.396997 2.146083 1.084712 41 H 8.189504 8.969530 8.590511 7.329112 6.361759 42 H 11.864970 12.848534 12.675006 11.479173 10.374887 43 H 11.000293 12.151855 12.254329 11.216184 9.962762 44 H 7.014540 8.169125 8.489892 7.729346 6.500957 45 H 5.329405 6.429581 6.741062 6.042012 4.858817 46 H 6.421071 7.399581 7.262112 6.094598 4.867514 47 H 6.813226 7.961408 8.093052 7.109420 5.798314 48 H 7.821639 8.914143 8.894145 7.769223 6.492770 26 27 28 29 30 26 C 0.000000 27 C 1.394591 0.000000 28 C 2.409395 1.387719 0.000000 29 C 2.826188 2.430997 1.388064 0.000000 30 C 2.444553 2.789296 2.386487 1.391843 0.000000 31 C 1.396491 2.382963 2.727878 2.397243 1.386328 32 H 5.540114 5.452192 6.247049 7.041591 7.110462 33 H 3.005427 3.443980 3.813321 3.827764 3.426726 34 H 3.193459 3.610645 4.997717 5.877948 5.633170 35 H 2.759221 4.045912 5.007428 5.059016 4.098807 36 H 7.272043 8.294680 9.590882 10.017182 9.193726 37 H 8.274396 9.081101 10.453892 11.100374 10.457809 38 H 9.982691 10.553567 11.939126 12.772321 12.313166 39 H 8.089675 8.119808 9.404988 10.541699 10.525538 40 H 5.849910 6.084513 7.429618 8.437270 8.275157 41 H 2.146346 1.082971 2.150099 3.407601 3.872171 42 H 3.910611 3.407236 2.148915 1.084652 2.166026 43 H 3.412564 3.873737 3.384929 2.166175 1.084981 44 H 2.727300 3.960821 4.888559 4.939292 4.013409 45 H 3.452635 4.466933 5.684712 6.104925 5.407909 46 H 3.330329 3.687866 4.792115 5.498194 5.264244 47 H 4.011809 4.751996 5.685693 6.010035 5.441924 48 H 2.666243 3.208449 3.971923 4.291548 3.895818 31 32 33 34 35 31 C 0.000000 32 H 6.410468 0.000000 33 H 2.984435 4.160392 0.000000 34 H 4.430062 4.909245 4.875747 0.000000 35 H 2.818684 7.099829 4.744507 3.494950 0.000000 36 H 7.823377 8.662933 8.502161 5.195279 5.216811 37 H 9.077865 8.230124 9.178931 5.574207 6.813196 38 H 10.968170 8.938359 10.786373 6.955251 8.937318 39 H 9.385365 7.225432 9.369720 4.968471 8.062568 40 H 7.080158 6.351764 7.471304 2.715496 5.603284 41 H 3.370849 5.078077 4.009332 3.171272 4.529709 42 H 3.392095 7.805837 4.590125 6.932859 6.068890 43 H 2.137197 7.919230 3.974710 6.554144 4.569055 44 H 2.784273 5.161069 2.708106 3.634604 2.580682 45 H 4.090839 4.597345 3.803099 2.545177 3.048331 46 H 4.263319 7.282296 6.129745 2.637133 3.063329 47 H 4.439154 8.512239 6.751936 3.889878 2.521332 48 H 3.086528 7.768273 5.615836 3.735150 2.482927 36 37 38 39 40 36 H 0.000000 37 H 2.325881 0.000000 38 H 4.728485 2.464864 0.000000 39 H 6.301847 4.962031 4.304055 0.000000 40 H 4.754198 4.300021 4.961691 2.480030 0.000000 41 H 8.193660 8.743458 10.009159 7.269525 5.397870 42 H 11.085448 12.184932 13.843222 11.517778 9.459095 43 H 9.704994 11.106083 13.066978 11.491292 9.195862 44 H 5.978364 7.016429 8.971093 8.255062 6.074331 45 H 4.762025 5.419950 7.242359 6.628326 4.569594 46 H 5.819581 6.867195 8.431496 6.314177 3.972089 47 H 5.435350 7.014955 8.902761 7.514823 5.115872 48 H 6.733436 8.114354 9.911803 8.023962 5.638438 41 42 43 44 45 41 H 0.000000 42 H 4.292840 0.000000 43 H 4.956668 2.525546 0.000000 44 H 4.447996 5.935194 4.493510 0.000000 45 H 4.541795 7.160222 6.059310 1.774410 0.000000 46 H 3.525945 6.463400 6.099667 4.760784 4.392715 47 H 4.919698 6.934793 6.023535 4.926479 4.839188 48 H 3.562714 5.197735 4.597280 4.425875 4.740375 46 47 48 46 H 0.000000 47 H 1.776763 0.000000 48 H 1.773170 1.774091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333901 0.0738621 0.0661334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3322259760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2778484999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000239 0.000033 -0.000073 Rot= 1.000000 -0.000002 0.000002 -0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2939 896. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2196 1150. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 0.000002956 0.000001077 -0.000002064 2 9 -0.000000134 -0.000003184 -0.000002715 3 9 0.000003950 0.000002642 0.000000520 4 8 0.000001998 0.000003015 -0.000000967 5 7 0.000003231 0.000000266 -0.000004873 6 7 -0.000005635 0.000006323 0.000012990 7 7 -0.000004049 0.000007914 0.000002592 8 7 0.000001483 -0.000000832 0.000003048 9 7 -0.000002416 -0.000000807 0.000000089 10 6 -0.000006684 -0.000006660 -0.000006035 11 6 -0.000002005 0.000000864 0.000003417 12 6 -0.000002273 -0.000004324 0.000000562 13 6 0.000002683 0.000002675 -0.000000531 14 6 -0.000000944 -0.000005240 0.000000928 15 6 0.000002640 0.000000932 -0.000000934 16 6 -0.000007108 -0.000003490 -0.000004113 17 6 -0.000002741 -0.000007174 -0.000003677 18 6 0.000000889 0.000001363 -0.000001739 19 6 0.000004115 0.000005854 0.000002864 20 6 0.000001221 -0.000001779 0.000000852 21 6 -0.000000931 -0.000000169 -0.000000724 22 6 0.000000322 -0.000001923 -0.000000608 23 6 -0.000003140 -0.000001052 -0.000000347 24 6 0.000000416 0.000000635 0.000000848 25 6 -0.000000184 -0.000000575 -0.000000552 26 6 0.000001750 -0.000000023 0.000001096 27 6 0.000002225 0.000001067 0.000000520 28 6 -0.000000244 0.000002556 0.000003039 29 6 0.000001993 0.000000856 -0.000000864 30 6 0.000001019 -0.000000476 0.000000507 31 6 -0.000000701 0.000002665 0.000001659 32 1 -0.000003668 0.000003261 0.000002640 33 1 -0.000001910 0.000001273 0.000000719 34 1 0.000002444 -0.000000181 -0.000000918 35 1 0.000000163 -0.000000731 -0.000001949 36 1 -0.000000263 -0.000004743 -0.000002400 37 1 -0.000001881 -0.000001709 -0.000001754 38 1 -0.000001674 -0.000001212 -0.000000222 39 1 0.000001287 0.000001621 0.000001094 40 1 0.000001284 0.000001251 -0.000000085 41 1 0.000001623 0.000001793 0.000001546 42 1 0.000001535 0.000001607 0.000000865 43 1 0.000000281 -0.000000528 -0.000000648 44 1 -0.000000371 -0.000000181 0.000000940 45 1 -0.000001309 0.000000170 0.000000654 46 1 0.000002792 -0.000000563 -0.000001157 47 1 0.000003039 -0.000002402 -0.000002299 48 1 0.000002928 -0.000001721 -0.000001818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012990 RMS 0.000002780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005807 RMS 0.000001412 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= -2.54D-09 DEPred=-4.73D-09 R= 5.37D-01 Trust test= 5.37D-01 RLast= 8.22D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00244 0.00329 0.00360 0.00706 0.00898 Eigenvalues --- 0.01010 0.01183 0.01287 0.01626 0.01678 Eigenvalues --- 0.01803 0.01869 0.02043 0.02064 0.02078 Eigenvalues --- 0.02126 0.02135 0.02166 0.02170 0.02175 Eigenvalues --- 0.02185 0.02198 0.02204 0.02206 0.02217 Eigenvalues --- 0.02228 0.02230 0.02243 0.02246 0.02337 Eigenvalues --- 0.02392 0.02488 0.02510 0.02889 0.03215 Eigenvalues --- 0.04194 0.04564 0.04939 0.05115 0.05457 Eigenvalues --- 0.05552 0.05641 0.05673 0.05953 0.06129 Eigenvalues --- 0.07194 0.08278 0.08632 0.09527 0.12546 Eigenvalues --- 0.14957 0.15789 0.15874 0.15977 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16020 0.16028 0.16087 0.16426 0.18090 Eigenvalues --- 0.19334 0.19807 0.21305 0.22038 0.22401 Eigenvalues --- 0.22629 0.22893 0.23137 0.23329 0.23598 Eigenvalues --- 0.23946 0.24590 0.24707 0.24820 0.24971 Eigenvalues --- 0.25007 0.25015 0.25182 0.25832 0.25922 Eigenvalues --- 0.26358 0.28181 0.29040 0.30218 0.30585 Eigenvalues --- 0.30875 0.32806 0.33738 0.34434 0.34486 Eigenvalues --- 0.34553 0.34580 0.34734 0.35018 0.35282 Eigenvalues --- 0.35359 0.35371 0.35391 0.35426 0.35433 Eigenvalues --- 0.35649 0.35875 0.35903 0.35985 0.36575 Eigenvalues --- 0.39920 0.40987 0.41047 0.41618 0.42317 Eigenvalues --- 0.42961 0.43518 0.45365 0.46038 0.46323 Eigenvalues --- 0.46545 0.46812 0.46955 0.47070 0.47453 Eigenvalues --- 0.47837 0.47850 0.48293 0.50591 0.51255 Eigenvalues --- 0.52403 0.53336 0.54043 0.56096 0.59435 Eigenvalues --- 0.63990 0.65282 1.25980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.58555957D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99971 0.00029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28277 -0.00000 0.00000 -0.00001 -0.00001 3.28276 R2 3.24255 0.00000 0.00000 -0.00000 -0.00000 3.24255 R3 2.56448 -0.00000 0.00000 -0.00001 -0.00001 2.56448 R4 2.53966 0.00000 -0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 -0.00000 -0.00000 0.00000 0.00000 1.84606 R7 2.54906 -0.00000 -0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 -0.00000 -0.00000 -0.00000 2.54401 R9 2.72205 -0.00000 -0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 -0.00000 0.00000 0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46290 0.00000 -0.00000 0.00000 0.00000 2.46291 R14 2.60020 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 0.00000 -0.00000 0.00000 0.00000 2.04233 R18 2.93751 -0.00000 0.00000 -0.00001 -0.00001 2.93750 R19 2.06154 -0.00000 -0.00000 0.00000 0.00000 2.06154 R20 2.06233 0.00000 -0.00000 0.00000 0.00000 2.06233 R21 2.95412 0.00001 -0.00000 0.00002 0.00002 2.95414 R22 2.87280 -0.00000 -0.00000 -0.00001 -0.00001 2.87279 R23 2.89683 -0.00000 0.00000 -0.00001 -0.00001 2.89682 R24 2.83774 -0.00000 0.00000 -0.00001 -0.00001 2.83774 R25 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06629 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 -0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R29 2.59167 -0.00000 -0.00000 0.00000 0.00000 2.59167 R30 2.04265 -0.00000 -0.00000 0.00000 0.00000 2.04266 R31 2.77220 0.00000 0.00000 -0.00000 -0.00000 2.77219 R32 2.70158 0.00000 -0.00000 0.00001 0.00001 2.70159 R33 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 -0.00000 0.00000 0.00000 2.61885 R36 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05070 0.00000 -0.00000 0.00000 0.00000 2.05071 R39 2.64871 -0.00000 -0.00000 0.00000 0.00000 2.64871 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R42 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 -0.00000 0.00000 0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 0.00000 -0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 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-0.00136 0.00000 0.00000 -0.00001 -0.00001 -0.00137 D116 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D117 0.00032 0.00000 -0.00000 0.00001 0.00001 0.00033 D118 3.14135 0.00000 -0.00000 0.00001 0.00001 3.14136 D119 -3.13991 -0.00000 -0.00000 0.00000 0.00000 -3.13991 D120 0.00112 0.00000 0.00000 0.00000 0.00000 0.00113 D121 3.13142 0.00000 0.00000 0.00001 0.00001 3.13143 D122 0.00101 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D123 -0.00962 0.00000 0.00000 0.00001 0.00001 -0.00962 D124 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000524 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-2.520734D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996079 7.975330 6.694651 2 9 0 -2.036654 10.788291 2.824838 3 9 0 2.442067 9.510221 0.036083 4 8 0 1.048037 8.396443 4.482497 5 7 0 1.087819 11.140064 5.107581 6 7 0 2.085052 10.850061 5.968383 7 7 0 2.744946 12.431911 4.489485 8 7 0 -0.526577 7.362014 6.472481 9 7 0 3.815162 4.284554 11.924606 10 6 0 3.051788 11.651926 5.558093 11 6 0 1.500629 12.074823 4.231137 12 6 0 -0.147723 10.400118 5.136132 13 6 0 -0.088401 9.166188 4.192609 14 6 0 -1.387592 8.313683 4.363317 15 6 0 -1.368982 7.090677 3.439313 16 6 0 -1.516125 7.867536 5.791403 17 6 0 -2.201097 7.295119 8.054641 18 6 0 -0.886245 7.038909 7.760703 19 6 0 3.019127 4.755718 11.219856 20 6 0 0.114857 6.460461 8.663604 21 6 0 -0.087631 6.430009 10.051234 22 6 0 0.859639 5.869391 10.893214 23 6 0 2.038495 5.333268 10.354637 24 6 0 2.256586 5.367475 8.970492 25 6 0 1.300173 5.927266 8.136929 26 6 0 0.049240 9.649073 2.757710 27 6 0 1.190328 9.339190 2.018265 28 6 0 1.331634 9.823196 0.725389 29 6 0 0.367991 10.620033 0.122759 30 6 0 -0.775748 10.936157 0.850189 31 6 0 -0.914308 10.450025 2.141074 32 1 0 4.012402 11.678885 6.053960 33 1 0 0.868878 12.458178 3.442496 34 1 0 0.877190 7.968497 5.343889 35 1 0 -2.246392 8.943821 4.116377 36 1 0 -2.738815 7.101294 8.972081 37 1 0 -0.984388 6.865697 10.480937 38 1 0 0.700486 5.850868 11.966506 39 1 0 3.171178 4.953385 8.558413 40 1 0 1.460898 5.950141 7.064433 41 1 0 1.965577 8.728175 2.463771 42 1 0 0.514319 10.982130 -0.889142 43 1 0 -1.561638 11.555110 0.430118 44 1 0 -0.969740 11.060780 4.856997 45 1 0 -0.293858 10.073046 6.166999 46 1 0 -0.484408 6.483138 3.642630 47 1 0 -2.260491 6.477244 3.593909 48 1 0 -1.340962 7.403497 2.392278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879416 0.000000 3 F 8.733032 5.428587 0.000000 4 O 4.628804 4.240765 4.791077 0.000000 5 N 5.404864 3.885485 5.496405 2.814208 0.000000 6 N 5.882978 5.184028 6.092193 3.050164 1.348908 7 N 7.594948 5.323179 5.334867 4.377734 2.190201 8 N 2.554204 5.227332 7.406406 2.740344 4.329305 9 N 9.347045 12.623317 13.058713 8.941454 10.045310 10 C 7.168390 5.840273 5.954096 3.971158 2.078976 11 C 6.564688 4.018111 5.006193 3.714634 1.346232 12 C 4.052371 3.010119 5.788733 2.423179 1.440451 13 C 4.016583 2.880574 4.878354 1.402866 2.473228 14 C 2.852513 2.985278 5.901097 2.439946 3.830146 15 C 3.745301 3.807324 5.653341 2.938578 5.021606 16 C 1.737163 4.195506 7.175613 2.927098 4.237638 17 C 1.715883 6.291274 9.526958 4.952777 5.855402 18 C 2.542587 6.304290 8.766687 4.041160 5.268345 19 C 8.186946 11.507788 12.166145 7.907723 9.047084 20 C 3.981146 7.579597 9.441984 4.701117 5.957402 21 C 4.702523 8.661068 10.779162 6.013936 6.928636 22 C 6.076961 9.883459 11.560147 6.893386 7.829789 23 C 6.761872 10.151945 11.139227 6.696721 7.883798 24 C 6.290536 9.251282 9.849894 5.547732 7.043499 25 C 4.973179 7.936138 8.931136 4.417610 6.032852 26 C 5.251179 2.377662 3.626591 2.354053 2.970454 27 C 6.422982 3.628205 2.350563 2.642245 3.577364 28 C 7.601040 4.084661 1.343934 4.028885 4.582270 29 C 7.842269 3.621030 2.353930 4.941066 5.063303 30 C 6.917666 2.347549 3.612534 4.792703 4.651865 31 C 5.585065 1.357062 4.071790 3.681068 3.644836 32 H 7.952710 6.914583 6.586646 4.693760 3.120760 33 H 6.753542 3.407659 4.771690 4.196593 2.134917 34 H 4.102050 4.773608 5.744437 0.976894 3.187325 35 H 2.854383 2.261445 6.241095 3.359603 4.113750 36 H 2.452918 7.202469 10.606438 6.014483 6.774152 37 H 4.428786 8.666594 11.306152 6.515767 7.171974 38 H 6.780146 10.744309 12.599959 7.912720 8.670091 39 H 7.116236 9.697501 9.691567 5.742427 7.384011 40 H 4.909456 7.322207 7.939431 3.580675 5.559114 41 H 6.563928 4.515783 2.594669 2.242138 3.684752 42 H 8.881310 4.509844 2.595914 5.985411 6.026154 43 H 7.356414 2.558972 4.512924 5.762756 5.391711 44 H 4.123473 2.311325 6.106216 3.363089 2.074278 45 H 3.461334 3.836529 6.737224 2.729327 2.042039 46 H 4.224921 4.648934 5.543886 2.591235 5.128834 47 H 3.521357 4.384826 6.631073 3.926738 5.936689 48 H 4.645085 3.482517 4.929631 3.326000 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263812 0.000000 8 N 4.386478 6.351298 0.000000 9 N 9.031931 11.081779 7.618867 0.000000 10 C 1.321327 1.358106 5.660755 9.766955 0.000000 11 C 2.204453 1.320067 5.598549 11.190836 2.084646 12 C 2.424948 3.593587 3.340574 9.959316 3.461495 13 C 3.273026 4.333698 2.940213 9.942431 4.231339 14 C 4.590066 5.835545 2.468925 10.023753 5.681501 15 C 5.697326 6.823200 3.159649 10.331984 6.696077 16 C 4.679237 6.378498 1.303313 8.881248 5.936487 17 C 5.946525 7.972472 2.304718 7.761154 7.266865 18 C 5.154212 7.278110 1.375963 6.857681 6.452869 19 C 8.098857 10.212591 6.473204 1.162902 8.922685 20 C 5.514932 7.745892 2.454639 5.390823 6.724662 21 C 6.397428 8.659063 3.724081 4.831594 7.570514 22 C 7.110743 9.361025 4.867483 3.508647 8.167419 23 C 7.048149 9.235249 5.076075 2.592518 7.997440 24 C 6.253066 8.379986 4.238424 3.511220 7.195216 25 C 5.436225 7.596158 2.857605 4.834271 6.518457 26 C 3.986894 4.243827 4.400196 11.269082 4.568245 27 C 4.322811 4.253081 5.166916 11.426928 4.619975 28 C 5.395468 4.792835 6.522226 12.738404 5.445936 29 C 6.096928 5.291608 7.192628 13.831301 6.149019 30 C 5.864085 5.279871 6.666839 13.709960 6.109560 31 C 4.878984 4.778394 5.333595 12.493936 5.371267 32 H 2.099750 2.149669 6.277966 9.443491 1.081383 33 H 3.231907 2.148606 6.090894 12.142278 3.144979 34 H 3.186273 4.913306 1.900553 8.093761 4.282804 35 H 5.081839 6.100774 3.318298 10.927930 6.122344 36 H 6.807727 8.864579 3.348129 7.720495 8.117552 37 H 6.757201 8.988224 4.064929 5.637567 7.964490 38 H 7.930097 10.168372 5.828684 3.486589 8.958161 39 H 6.531364 8.524447 4.881188 3.491892 7.340751 40 H 5.059655 7.091719 2.508754 5.651374 6.108219 41 H 4.098656 4.292854 4.913957 10.614807 4.393518 42 H 7.036355 6.000600 8.269353 14.830551 6.960907 43 H 6.668419 5.982801 7.427217 14.625123 6.898493 44 H 3.257504 3.976676 4.060425 10.897873 4.124764 45 H 2.510460 4.196739 2.738097 9.140062 3.749263 46 H 5.575058 6.821568 2.963487 9.587033 6.549049 47 H 6.606315 7.830359 3.474975 10.541440 7.671745 48 H 6.033648 6.810130 4.160889 11.277354 6.882427 11 12 13 14 15 11 C 0.000000 12 C 2.518078 0.000000 13 C 3.314614 1.554458 0.000000 14 C 4.743993 2.547102 1.563266 0.000000 15 C 5.805461 3.914470 2.552467 1.532930 0.000000 16 C 5.407079 2.952267 2.506199 1.501666 2.481430 17 C 7.153148 4.730228 4.783270 3.914734 4.694195 18 C 6.596623 4.327992 4.230031 3.663145 4.348578 19 C 10.233148 8.882561 8.859524 8.893279 9.232789 20 C 7.286164 5.294611 5.229920 4.917748 5.467373 21 C 8.261962 6.318513 6.466077 6.131111 6.767262 22 C 9.126966 7.395015 7.527665 7.325582 7.875210 23 C 9.123328 7.595085 7.562113 7.517770 7.907029 24 C 8.247513 6.768347 6.538910 6.571624 6.834334 25 C 7.286141 5.577418 5.289273 5.211450 5.526800 26 C 3.187755 2.501950 1.520217 2.534901 3.003552 27 C 3.532249 3.554862 2.528409 3.632713 3.691241 28 C 4.169971 4.687856 3.803916 4.786161 4.703762 29 C 4.503117 5.044624 4.345761 5.136502 5.145188 30 C 4.231934 4.364752 3.844088 4.426487 4.673672 31 C 3.583331 3.092009 2.557178 3.118704 3.630065 32 H 3.128650 4.447953 5.157020 6.583524 7.539717 33 H 1.080753 2.852629 3.509453 4.807952 5.815334 34 H 4.299861 2.646959 1.921529 2.491969 3.072990 35 H 4.884314 2.750476 2.170757 1.093431 2.159261 36 H 8.073749 5.684232 5.842244 4.953422 5.699831 37 H 8.507074 6.462127 6.755599 6.299565 7.055707 38 H 9.960611 8.250403 8.488060 8.260388 8.861877 39 H 8.498878 7.238371 6.887148 7.047894 7.168421 40 H 6.748398 5.109628 4.581555 4.582166 4.738200 41 H 3.813110 3.795121 2.720214 3.876057 3.840881 42 H 5.327668 6.089415 5.430020 6.190816 6.117659 43 H 4.908700 5.047745 4.694008 5.099725 5.387349 44 H 2.742756 1.090918 2.192635 2.822209 4.234495 45 H 3.312832 1.091338 2.182389 2.746795 4.182188 46 H 5.962688 4.205549 2.767319 2.164723 1.092206 47 H 6.773845 4.714996 3.508110 2.174040 1.093154 48 H 5.768651 4.234654 2.813748 2.171545 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.432918 0.000000 18 C 2.227446 1.371452 0.000000 19 C 7.727873 6.611950 5.694790 0.000000 20 C 3.590195 2.535968 1.466982 4.227926 0.000000 21 C 4.717333 3.033403 2.501014 3.717644 1.402657 22 C 5.972044 4.411156 3.772068 2.451603 2.423886 23 C 6.315136 5.207013 4.265185 1.429618 2.798311 24 C 5.530846 4.942219 3.759610 2.452622 2.424005 25 C 4.147008 3.759878 2.481475 3.719108 1.402376 26 C 3.850654 6.217925 5.719967 10.216314 6.712014 27 C 4.871060 7.219268 6.525262 10.441360 7.321492 28 C 6.131790 8.519936 7.884599 11.775433 8.706537 29 C 6.577208 8.976080 8.528526 12.828261 9.503270 30 C 5.863462 8.197128 7.934479 12.654205 9.048452 31 C 4.511800 6.824920 6.573944 11.415837 7.714868 32 H 6.720114 7.863058 6.959819 8.695016 7.016626 33 H 5.681514 7.573230 7.148136 11.155214 7.987561 34 H 2.436888 4.156617 3.132863 7.031134 3.725028 35 H 2.120705 4.269683 4.331259 9.783931 5.693842 36 H 3.492678 1.080927 2.214349 6.611212 2.940963 37 H 4.824744 2.748035 2.727509 4.585428 2.162234 38 H 6.863833 5.080131 4.649509 2.670756 3.409359 39 H 6.174094 5.882078 4.631245 2.673101 3.409317 40 H 3.762934 4.024883 2.679419 4.595897 2.151650 41 H 4.892452 7.118472 6.248520 9.672611 6.856064 42 H 7.645462 10.047825 9.608871 13.844497 10.576389 43 H 6.507200 8.757270 8.636533 13.551147 9.826310 44 H 3.371715 5.091303 4.961243 9.805654 6.068735 45 H 2.549370 3.862335 3.478046 8.048678 4.410313 46 H 2.756488 4.803351 4.174791 8.524851 5.056660 47 H 2.704806 4.535481 4.423369 9.433615 5.598604 48 H 3.435123 5.728345 5.399971 10.195452 6.506785 21 22 23 24 25 21 C 0.000000 22 C 1.385837 0.000000 23 C 2.411495 1.402567 0.000000 24 C 2.791475 2.429041 1.401639 0.000000 25 C 2.417295 2.791868 2.411676 1.386694 0.000000 26 C 7.973493 9.007172 8.960838 7.861496 6.659780 27 C 8.638582 9.534861 9.287728 8.077430 7.006521 28 C 10.024940 10.919708 10.648077 9.417575 8.373183 29 C 10.786033 11.781893 11.637517 10.461288 9.333699 30 C 10.268305 11.367011 11.386258 10.302650 9.082676 31 C 8.911484 10.036386 10.117454 9.084483 7.830042 32 H 7.767829 8.191978 7.915743 7.170979 6.691491 33 H 8.996063 9.946125 9.995502 9.097392 8.054597 34 H 5.045485 5.933090 5.779331 4.671221 3.485199 35 H 6.797207 8.063811 8.385239 7.525257 6.151631 36 H 2.940062 4.261127 5.278263 5.287737 4.288268 37 H 1.085653 2.136125 3.391476 3.876858 3.405033 38 H 2.150535 1.085186 2.157846 3.410457 3.876999 39 H 3.876696 3.410803 2.157245 1.085246 2.150989 40 H 3.398410 3.876544 3.396998 2.146085 1.084713 41 H 8.189433 8.969462 8.590488 7.329148 6.361806 42 H 11.864905 12.848473 12.674988 11.479208 10.374930 43 H 11.000237 12.151804 12.254320 11.216222 9.962807 44 H 7.014432 8.169030 8.489872 7.729408 6.501033 45 H 5.329309 6.429493 6.741045 6.042081 4.858915 46 H 6.421094 7.399602 7.262113 6.094577 4.867489 47 H 6.813266 7.961441 8.093047 7.109375 5.798261 48 H 7.821644 8.914148 8.894141 7.769211 6.492755 26 27 28 29 30 26 C 0.000000 27 C 1.394593 0.000000 28 C 2.409395 1.387717 0.000000 29 C 2.826187 2.430996 1.388063 0.000000 30 C 2.444550 2.789294 2.386487 1.391844 0.000000 31 C 1.396492 2.382967 2.727881 2.397246 1.386328 32 H 5.540041 5.452074 6.246901 7.041452 7.110363 33 H 3.005297 3.443814 3.813128 3.827574 3.426572 34 H 3.193455 3.610627 4.997696 5.877935 5.633165 35 H 2.759218 4.045916 5.007432 5.059019 4.098802 36 H 7.272057 8.294690 9.590893 10.017198 9.193743 37 H 8.274285 9.080990 10.453778 11.100262 10.457699 38 H 9.982605 10.553475 11.939031 12.772229 12.313080 39 H 8.089755 8.119888 9.405065 10.541775 10.525612 40 H 5.850020 6.084625 7.429720 8.437367 8.275250 41 H 2.146346 1.082970 2.150100 3.407601 3.872169 42 H 3.910610 3.407236 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166173 1.084981 44 H 2.727314 3.960829 4.888570 4.939311 4.013436 45 H 3.452639 4.466917 5.684696 6.104922 5.407924 46 H 3.330316 3.687863 4.792107 5.498179 5.264217 47 H 4.011805 4.752003 5.685698 6.010033 5.441908 48 H 2.666236 3.208461 3.971931 4.291543 3.895792 31 32 33 34 35 31 C 0.000000 32 H 6.410402 0.000000 33 H 2.984314 4.160383 0.000000 34 H 4.430064 4.909249 4.875715 0.000000 35 H 2.818674 7.099810 4.744443 3.494969 0.000000 36 H 7.823393 8.663064 8.502232 5.195316 5.216823 37 H 9.077755 8.229994 9.178785 5.574128 6.813140 38 H 10.968086 8.938275 10.786272 6.955188 8.937280 39 H 9.385440 7.225807 9.369905 4.968546 8.062588 40 H 7.080255 6.352144 7.471510 2.715649 5.603316 41 H 3.370851 5.077956 4.009186 3.171242 4.529713 42 H 3.392097 7.805685 4.589937 6.932844 6.068893 43 H 2.137199 7.919144 3.974589 6.554145 4.569051 44 H 2.784301 5.161057 2.708145 3.634615 2.580674 45 H 4.090861 4.597321 3.803120 2.545190 3.048375 46 H 4.263294 7.282279 6.129644 2.637143 3.063329 47 H 4.439136 8.512232 6.751848 3.889898 2.521344 48 H 3.086498 7.768228 5.615706 3.735161 2.482925 36 37 38 39 40 36 H 0.000000 37 H 2.325976 0.000000 38 H 4.728524 2.464872 0.000000 39 H 6.301797 4.962033 4.304056 0.000000 40 H 4.754141 4.300019 4.961694 2.480032 0.000000 41 H 8.193664 8.743344 10.009062 7.269606 5.397987 42 H 11.085463 12.184820 13.843128 11.517854 9.459190 43 H 9.705016 11.105979 13.066898 11.491366 9.195951 44 H 5.978383 7.016241 8.970951 8.255178 6.074488 45 H 4.762101 5.419777 7.242223 6.628444 4.569781 46 H 5.819580 6.867225 8.431527 6.314141 3.972031 47 H 5.435344 7.015019 8.902815 7.514750 5.115770 48 H 6.733433 8.114356 9.911812 8.023944 5.638412 41 42 43 44 45 41 H 0.000000 42 H 4.292841 0.000000 43 H 4.956667 2.525540 0.000000 44 H 4.447995 5.935211 4.493547 0.000000 45 H 4.541764 7.160217 6.059338 1.774413 0.000000 46 H 3.525950 6.463384 6.099635 4.760781 4.392743 47 H 4.919710 6.934790 6.023511 4.926483 4.839239 48 H 3.562736 5.197731 4.597245 4.425874 4.740405 46 47 48 46 H 0.000000 47 H 1.776761 0.000000 48 H 1.773168 1.774089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333910 0.0738620 0.0661333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3336402192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2792623739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000106 0.000025 -0.000040 Rot= 1.000000 -0.000001 0.000002 -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 3.77D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2289 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2498 510. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 5 cycles NFock= 5 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 -0.000000436 -0.000001545 -0.000003608 2 9 -0.000000985 -0.000001938 -0.000001217 3 9 0.000002695 0.000002776 0.000001612 4 8 0.000000414 0.000002022 0.000003290 5 7 -0.000002516 0.000000126 -0.000000147 6 7 -0.000002592 0.000001342 0.000001148 7 7 -0.000001633 0.000000271 0.000001237 8 7 0.000001462 -0.000001610 0.000001724 9 7 0.000000725 0.000002309 0.000001858 10 6 -0.000002912 0.000004670 0.000003515 11 6 -0.000004372 0.000001509 0.000002552 12 6 -0.000001919 -0.000000256 0.000000412 13 6 -0.000000567 -0.000002893 0.000000542 14 6 0.000001686 0.000000701 -0.000000556 15 6 0.000001768 -0.000000753 -0.000002815 16 6 -0.000003174 -0.000000553 -0.000002200 17 6 -0.000000386 -0.000004466 -0.000001877 18 6 0.000000125 -0.000000449 -0.000002586 19 6 -0.000001974 -0.000000231 -0.000000493 20 6 -0.000000248 -0.000001474 0.000000585 21 6 -0.000001080 -0.000001111 0.000000132 22 6 -0.000000762 -0.000000989 0.000000006 23 6 0.000000306 0.000001123 0.000000969 24 6 0.000000678 0.000001021 0.000000529 25 6 0.000001578 -0.000000941 -0.000000708 26 6 0.000001744 -0.000000005 -0.000000750 27 6 0.000000925 0.000001384 0.000001201 28 6 0.000001605 0.000002755 0.000001169 29 6 0.000000957 0.000000744 -0.000000100 30 6 0.000000893 0.000000040 0.000000001 31 6 0.000001278 0.000001079 -0.000000335 32 1 -0.000003011 0.000003005 0.000003076 33 1 -0.000001940 0.000001099 0.000001377 34 1 0.000001623 0.000001139 -0.000002655 35 1 0.000000635 -0.000002210 -0.000001608 36 1 -0.000000159 -0.000004117 -0.000002598 37 1 -0.000001526 -0.000001971 -0.000001805 38 1 -0.000001442 -0.000001111 -0.000000408 39 1 0.000001370 0.000001802 0.000001256 40 1 0.000000886 0.000001075 0.000000297 41 1 0.000001725 0.000002072 0.000001340 42 1 0.000001762 0.000001597 0.000000730 43 1 0.000000210 -0.000000490 -0.000000320 44 1 -0.000001382 -0.000001470 0.000000503 45 1 -0.000001761 -0.000000781 -0.000000357 46 1 0.000003513 -0.000000856 -0.000000830 47 1 0.000003173 -0.000001924 -0.000001917 48 1 0.000003041 -0.000001520 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004670 RMS 0.000001760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002987 RMS 0.000000565 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= -2.80D-09 DEPred=-2.52D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.66D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00254 0.00329 0.00367 0.00453 0.00865 Eigenvalues --- 0.01009 0.01186 0.01288 0.01627 0.01678 Eigenvalues --- 0.01803 0.01875 0.02054 0.02064 0.02090 Eigenvalues --- 0.02126 0.02136 0.02169 0.02170 0.02175 Eigenvalues --- 0.02193 0.02197 0.02204 0.02209 0.02217 Eigenvalues --- 0.02228 0.02240 0.02243 0.02254 0.02343 Eigenvalues --- 0.02419 0.02491 0.02545 0.03164 0.03383 Eigenvalues --- 0.04197 0.04609 0.04945 0.05128 0.05489 Eigenvalues --- 0.05556 0.05652 0.05748 0.06022 0.06139 Eigenvalues --- 0.07234 0.08280 0.08638 0.09563 0.12552 Eigenvalues --- 0.15000 0.15682 0.15846 0.15977 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16023 0.16040 0.16093 0.16420 0.18125 Eigenvalues --- 0.19172 0.19879 0.21201 0.22037 0.22424 Eigenvalues --- 0.22758 0.22973 0.23188 0.23510 0.23684 Eigenvalues --- 0.23992 0.24574 0.24684 0.24794 0.24974 Eigenvalues --- 0.25007 0.25044 0.25196 0.25831 0.25934 Eigenvalues --- 0.26292 0.28116 0.29225 0.30194 0.30514 Eigenvalues --- 0.30900 0.33358 0.33987 0.34435 0.34489 Eigenvalues --- 0.34551 0.34640 0.34736 0.35006 0.35288 Eigenvalues --- 0.35360 0.35373 0.35390 0.35430 0.35433 Eigenvalues --- 0.35649 0.35892 0.35915 0.36142 0.36516 Eigenvalues --- 0.39881 0.40975 0.41536 0.41714 0.42317 Eigenvalues --- 0.42950 0.43532 0.45366 0.46063 0.46450 Eigenvalues --- 0.46551 0.46869 0.46968 0.47089 0.47447 Eigenvalues --- 0.47788 0.47843 0.48279 0.50610 0.52108 Eigenvalues --- 0.52412 0.53335 0.54116 0.56090 0.59457 Eigenvalues --- 0.63886 0.65839 1.26152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.42451247D-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= 2.54463061D-03 Quartic linear search produced a step of 0.09714. Iteration 1 RMS(Cart)= 0.00014724 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 -0.00000 -0.00001 -0.00001 3.28275 R2 3.24255 0.00000 -0.00000 0.00000 0.00000 3.24255 R3 2.56448 0.00000 -0.00000 -0.00000 -0.00000 2.56447 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 0.00000 2.65103 R6 1.84606 -0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 -0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 -0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.56645 -0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 -0.00000 0.00000 0.00000 2.49457 R13 2.46291 0.00000 0.00000 0.00001 0.00001 2.46291 R14 2.60019 -0.00000 -0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 0.00000 -0.00000 -0.00000 -0.00000 2.19756 R16 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R17 2.04233 -0.00000 0.00000 -0.00000 0.00000 2.04233 R18 2.93750 -0.00000 -0.00000 -0.00001 -0.00001 2.93749 R19 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06154 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 -0.00000 0.00000 0.00001 0.00001 2.95416 R22 2.87279 0.00000 -0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 0.00000 -0.00000 -0.00000 -0.00000 2.89682 R24 2.83774 -0.00000 -0.00000 -0.00001 -0.00001 2.83773 R25 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R26 2.06397 0.00000 -0.00000 0.00000 0.00000 2.06397 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04266 R31 2.77219 0.00000 -0.00000 0.00000 0.00000 2.77220 R32 2.70159 -0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 0.00000 -0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 0.00000 -0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 -0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 0.00000 -0.00000 -0.00000 -0.00000 2.62240 R46 2.04652 0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 0.00000 -0.00000 0.00000 0.00000 2.62306 R48 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 -0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 -0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85553 0.00000 0.00000 0.00001 0.00001 1.85554 A3 1.91563 -0.00000 0.00000 -0.00000 0.00000 1.91563 A4 2.10719 0.00000 -0.00000 -0.00000 -0.00000 2.10718 A5 2.25571 -0.00000 0.00000 0.00000 0.00000 2.25571 A6 1.78469 0.00000 -0.00000 -0.00000 -0.00000 1.78469 A7 1.78401 0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96261 0.00000 -0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.12078 0.00000 -0.00000 0.00000 0.00000 2.12078 A11 2.14980 0.00000 -0.00000 -0.00000 -0.00000 2.14979 A12 1.92779 -0.00000 0.00000 0.00000 0.00000 1.92779 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21163 -0.00000 -0.00000 -0.00000 -0.00000 2.21163 A15 1.94229 -0.00000 -0.00000 -0.00001 -0.00001 1.94228 A16 1.90727 0.00000 -0.00000 -0.00000 -0.00000 1.90727 A17 1.86244 0.00000 -0.00000 -0.00000 -0.00000 1.86244 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91830 0.00000 0.00000 0.00001 0.00001 1.91831 A20 1.89895 -0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91882 -0.00000 0.00000 -0.00000 -0.00000 1.91882 A22 1.92992 0.00000 0.00000 0.00002 0.00002 1.92993 A23 1.87128 -0.00000 -0.00000 -0.00000 -0.00000 1.87128 A24 1.91229 -0.00000 0.00000 -0.00000 -0.00000 1.91229 A25 1.90099 0.00000 0.00000 -0.00000 -0.00000 1.90099 A26 1.93001 -0.00000 -0.00000 -0.00001 -0.00001 1.93000 A27 1.93817 0.00000 -0.00000 -0.00000 -0.00000 1.93817 A28 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A29 1.89000 -0.00000 -0.00000 -0.00001 -0.00001 1.88998 A30 1.91478 -0.00000 0.00000 0.00000 0.00000 1.91478 A31 1.91048 0.00000 0.00000 0.00000 0.00000 1.91048 A32 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A33 1.91922 -0.00000 0.00000 0.00000 0.00000 1.91922 A34 1.93110 -0.00000 0.00000 0.00000 0.00000 1.93110 A35 1.92768 0.00000 0.00000 0.00001 0.00001 1.92768 A36 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A37 1.89307 -0.00000 -0.00000 -0.00000 -0.00000 1.89307 A38 1.89331 -0.00000 -0.00000 -0.00000 -0.00000 1.89331 A39 1.98143 0.00000 -0.00000 0.00000 0.00000 1.98143 A40 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A41 2.14983 -0.00000 -0.00000 -0.00001 -0.00001 2.14982 A42 1.92663 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A43 2.10984 0.00000 0.00000 0.00001 0.00001 2.10985 A44 2.24636 -0.00000 -0.00000 -0.00001 -0.00001 2.24636 A45 1.99040 -0.00000 0.00000 -0.00000 0.00000 1.99040 A46 2.08340 0.00000 -0.00000 0.00000 0.00000 2.08340 A47 2.20932 -0.00000 -0.00000 -0.00000 -0.00000 2.20932 A48 2.11640 0.00000 -0.00000 -0.00000 -0.00000 2.11640 A49 2.08929 -0.00000 -0.00000 -0.00000 -0.00000 2.08928 A50 2.07750 -0.00000 0.00000 0.00000 0.00001 2.07750 A51 2.10733 -0.00000 -0.00000 -0.00000 -0.00000 2.10733 A52 2.09681 -0.00000 -0.00000 -0.00001 -0.00001 2.09681 A53 2.07885 0.00000 0.00000 0.00001 0.00001 2.07886 A54 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08960 A55 2.10315 0.00000 -0.00000 0.00000 0.00000 2.10315 A56 2.09039 -0.00000 0.00000 0.00000 0.00000 2.09039 A57 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A58 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A59 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A60 2.08995 0.00000 -0.00000 -0.00000 -0.00000 2.08995 A61 2.09069 -0.00000 0.00000 -0.00000 -0.00000 2.09069 A62 2.10254 0.00000 0.00000 0.00000 0.00000 2.10254 A63 2.10678 -0.00000 -0.00000 -0.00000 -0.00000 2.10677 A64 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A65 2.09516 0.00000 0.00000 0.00000 0.00001 2.09517 A66 2.09898 -0.00000 -0.00000 -0.00000 -0.00000 2.09898 A67 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A68 2.04640 0.00000 0.00000 0.00000 0.00000 2.04640 A69 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A70 2.08630 -0.00000 -0.00000 -0.00000 -0.00000 2.08630 A71 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A72 2.07232 -0.00000 0.00000 -0.00000 -0.00000 2.07232 A73 2.07673 0.00000 -0.00000 -0.00000 -0.00000 2.07673 A74 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A75 2.06458 -0.00000 -0.00000 -0.00000 -0.00000 2.06458 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12072 0.00000 -0.00000 -0.00000 -0.00000 2.12072 A78 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A79 2.12050 0.00000 -0.00000 -0.00000 -0.00000 2.12050 A80 2.08078 -0.00000 0.00000 -0.00000 -0.00000 2.08078 A81 2.08417 0.00000 0.00000 0.00000 0.00000 2.08417 A82 2.05378 -0.00000 0.00000 0.00000 0.00000 2.05378 A83 2.14518 0.00000 -0.00000 -0.00000 -0.00000 2.14518 A84 3.14038 -0.00000 0.00000 0.00001 0.00001 3.14039 A85 3.14359 -0.00000 0.00001 -0.00007 -0.00006 3.14353 D1 0.00005 -0.00000 -0.00000 -0.00003 -0.00003 0.00002 D2 -3.14135 -0.00000 -0.00000 -0.00003 -0.00003 -3.14138 D3 0.00789 0.00000 0.00000 0.00003 0.00003 0.00792 D4 -3.10775 0.00000 0.00000 0.00003 0.00003 -3.10772 D5 1.24361 0.00000 0.00000 0.00003 0.00003 1.24364 D6 -0.87020 0.00000 -0.00000 0.00003 0.00003 -0.87017 D7 -2.97552 0.00000 0.00000 0.00003 0.00003 -2.97549 D8 0.00999 0.00000 -0.00001 0.00002 0.00001 0.01000 D9 3.05716 -0.00000 -0.00001 0.00000 -0.00000 3.05716 D10 -0.01220 0.00000 0.00000 0.00002 0.00002 -0.01217 D11 3.13482 -0.00000 0.00000 -0.00001 -0.00001 3.13481 D12 -3.04896 0.00000 0.00000 0.00004 0.00004 -3.04892 D13 0.09805 -0.00000 0.00000 0.00000 0.00000 0.09806 D14 -1.57449 -0.00000 -0.00001 -0.00004 -0.00005 -1.57454 D15 2.56871 -0.00000 -0.00001 -0.00004 -0.00005 2.56866 D16 0.51823 -0.00000 -0.00001 -0.00004 -0.00005 0.51819 D17 1.45228 -0.00000 -0.00001 -0.00006 -0.00007 1.45221 D18 -0.68770 -0.00000 -0.00001 -0.00006 -0.00007 -0.68777 D19 -2.73818 -0.00000 -0.00001 -0.00006 -0.00006 -2.73824 D20 -0.00496 -0.00000 0.00001 -0.00005 -0.00004 -0.00500 D21 3.12899 0.00000 0.00000 0.00001 0.00001 3.12900 D22 -0.00201 0.00000 -0.00001 0.00006 0.00006 -0.00195 D23 -3.13581 0.00000 0.00000 0.00000 0.00000 -3.13580 D24 0.00839 -0.00000 0.00000 -0.00005 -0.00005 0.00834 D25 -3.13889 -0.00000 0.00000 -0.00001 -0.00001 -3.13890 D26 -0.00806 0.00000 0.00000 0.00001 0.00002 -0.00804 D27 3.13334 0.00000 -0.00000 0.00001 0.00001 3.13336 D28 0.01451 0.00000 0.00000 0.00001 0.00001 0.01453 D29 -3.13904 -0.00000 -0.00000 -0.00001 -0.00001 -3.13905 D30 0.91707 -0.00000 0.00000 0.00005 0.00005 0.91712 D31 3.04143 0.00000 0.00000 0.00006 0.00007 3.04149 D32 -1.12855 0.00000 0.00000 0.00005 0.00006 -1.12850 D33 3.04226 -0.00000 0.00000 0.00004 0.00005 3.04231 D34 -1.11657 0.00000 0.00000 0.00006 0.00006 -1.11651 D35 0.99664 0.00000 0.00000 0.00005 0.00005 0.99669 D36 -1.14223 -0.00000 0.00000 0.00005 0.00005 -1.14217 D37 0.98213 0.00000 0.00000 0.00007 0.00007 0.98220 D38 3.09533 0.00000 0.00000 0.00006 0.00006 3.09539 D39 -1.03073 0.00000 0.00000 0.00001 0.00001 -1.03072 D40 1.08874 -0.00000 0.00000 0.00002 0.00002 1.08876 D41 -3.12882 0.00000 0.00000 0.00001 0.00001 -3.12880 D42 3.13478 0.00000 -0.00000 0.00001 0.00000 3.13478 D43 -1.02894 0.00000 -0.00000 0.00001 0.00001 -1.02892 D44 1.03669 0.00000 -0.00000 0.00001 0.00001 1.03670 D45 1.03921 0.00000 -0.00000 0.00001 0.00001 1.03922 D46 -3.12450 0.00000 -0.00000 0.00002 0.00002 -3.12448 D47 -1.05888 0.00000 -0.00000 0.00001 0.00001 -1.05886 D48 -0.04027 0.00000 -0.00000 0.00002 0.00002 -0.04025 D49 -3.13953 0.00000 -0.00000 0.00002 0.00002 -3.13951 D50 2.03533 0.00000 -0.00000 0.00002 0.00001 2.03534 D51 -1.06393 -0.00000 -0.00000 0.00001 0.00001 -1.06391 D52 -2.14554 -0.00000 -0.00000 0.00001 0.00001 -2.14553 D53 1.03840 -0.00000 -0.00000 0.00001 0.00001 1.03841 D54 1.00259 0.00000 -0.00000 0.00000 0.00000 1.00259 D55 3.10042 0.00000 0.00000 0.00000 0.00000 3.10042 D56 -1.08612 0.00000 -0.00000 0.00000 0.00000 -1.08612 D57 -1.11674 -0.00000 -0.00000 -0.00000 -0.00000 -1.11674 D58 0.98110 -0.00000 -0.00000 -0.00000 -0.00001 0.98109 D59 3.07774 -0.00000 -0.00000 -0.00000 -0.00000 3.07774 D60 3.08848 0.00000 -0.00000 -0.00001 -0.00001 3.08847 D61 -1.09687 -0.00000 -0.00000 -0.00001 -0.00001 -1.09688 D62 0.99977 0.00000 -0.00000 -0.00001 -0.00001 0.99976 D63 2.33750 -0.00000 -0.00000 -0.00007 -0.00007 2.33743 D64 -0.80388 -0.00000 0.00000 -0.00007 -0.00007 -0.80395 D65 -1.81222 0.00000 -0.00000 -0.00007 -0.00007 -1.81228 D66 1.32959 -0.00000 0.00000 -0.00007 -0.00006 1.32952 D67 0.27512 -0.00000 -0.00000 -0.00006 -0.00006 0.27506 D68 -2.86626 -0.00000 0.00000 -0.00006 -0.00006 -2.86632 D69 -0.01416 -0.00000 -0.00000 -0.00003 -0.00003 -0.01420 D70 3.14041 -0.00000 -0.00000 -0.00001 -0.00001 3.14040 D71 3.09889 -0.00000 -0.00000 -0.00003 -0.00003 3.09886 D72 -0.02972 -0.00000 -0.00000 -0.00001 -0.00001 -0.02973 D73 2.85483 -0.00000 -0.00002 -0.00015 -0.00017 2.85467 D74 -0.28540 -0.00000 -0.00002 -0.00015 -0.00016 -0.28556 D75 -0.30036 -0.00000 -0.00002 -0.00017 -0.00019 -0.30055 D76 2.84259 -0.00000 -0.00002 -0.00017 -0.00019 2.84240 D77 3.13076 -0.00000 -0.00000 -0.00000 -0.00000 3.13076 D78 -0.03221 -0.00000 -0.00000 -0.00001 -0.00001 -0.03222 D79 -0.01218 -0.00000 -0.00000 -0.00001 -0.00001 -0.01219 D80 3.10803 -0.00000 -0.00000 -0.00002 -0.00002 3.10802 D81 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D82 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D83 0.00877 0.00000 0.00000 0.00001 0.00001 0.00878 D84 -3.14026 0.00000 0.00000 0.00001 0.00001 -3.14024 D85 0.00690 -0.00000 0.00000 0.00000 0.00000 0.00691 D86 3.13803 -0.00000 -0.00000 -0.00000 -0.00000 3.13803 D87 -3.11353 0.00000 0.00000 0.00001 0.00001 -3.11352 D88 0.01760 0.00000 0.00000 0.00001 0.00001 0.01760 D89 3.14004 0.00000 -0.00000 0.00000 0.00000 3.14004 D90 0.00190 0.00000 -0.00000 0.00000 0.00000 0.00190 D91 0.00884 0.00000 -0.00000 0.00001 0.00001 0.00884 D92 -3.12931 0.00000 0.00000 0.00001 0.00001 -3.12930 D93 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D94 0.00114 -0.00000 0.00000 -0.00000 0.00000 0.00114 D95 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00526 D96 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D97 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13425 -0.00000 -0.00000 -0.00001 -0.00001 -3.13426 D99 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13848 D100 0.00438 -0.00000 -0.00000 -0.00001 -0.00001 0.00437 D101 -3.10116 -0.00000 0.00000 -0.00000 -0.00000 -3.10116 D102 0.03028 -0.00000 0.00000 -0.00000 0.00000 0.03028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D104 3.13168 -0.00000 0.00000 0.00000 0.00000 3.13168 D105 -0.03106 -0.00000 -0.00000 -0.00001 -0.00002 -0.03108 D106 3.09917 0.00000 -0.00000 0.00001 0.00001 3.09918 D107 -3.13152 -0.00000 -0.00000 -0.00002 -0.00002 -3.13154 D108 -0.00129 0.00000 -0.00000 0.00001 0.00001 -0.00128 D109 3.14038 0.00000 -0.00000 0.00001 0.00001 3.14039 D110 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D111 0.00904 0.00000 -0.00000 0.00000 0.00000 0.00904 D112 -3.13026 -0.00000 -0.00000 -0.00001 -0.00001 -3.13027 D113 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D115 -0.00137 0.00000 -0.00000 0.00001 0.00001 -0.00136 D116 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D117 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D118 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14137 D119 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D120 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D121 3.13143 0.00000 0.00000 0.00002 0.00002 3.13145 D122 0.00101 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D123 -0.00962 0.00000 0.00000 0.00001 0.00001 -0.00960 D124 -3.14004 -0.00000 -0.00000 -0.00001 -0.00001 -3.14005 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000920 0.000006 NO RMS Displacement 0.000147 0.000004 NO Predicted change in Energy=-8.274705D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996036 7.975398 6.694678 2 9 0 -2.036657 10.788254 2.824838 3 9 0 2.442110 9.510259 0.036121 4 8 0 1.048102 8.396521 4.482541 5 7 0 1.087761 11.140171 5.107534 6 7 0 2.085024 10.850276 5.968338 7 7 0 2.744820 12.432040 4.489303 8 7 0 -0.526557 7.361996 6.472500 9 7 0 3.815093 4.284377 11.924602 10 6 0 3.051707 11.652172 5.557984 11 6 0 1.500507 12.074892 4.231021 12 6 0 -0.147737 10.400150 5.136149 13 6 0 -0.088367 9.166216 4.192640 14 6 0 -1.387542 8.313673 4.363336 15 6 0 -1.368880 7.090657 3.439347 16 6 0 -1.516097 7.867546 5.791424 17 6 0 -2.201081 7.295128 8.054655 18 6 0 -0.886232 7.038898 7.760720 19 6 0 3.019048 4.755533 11.219857 20 6 0 0.114851 6.460410 8.663617 21 6 0 -0.087552 6.430140 10.051263 22 6 0 0.859695 5.869478 10.893241 23 6 0 2.038438 5.333130 10.354643 24 6 0 2.256447 5.367161 8.970480 25 6 0 1.300059 5.926997 8.136919 26 6 0 0.049269 9.649094 2.757738 27 6 0 1.190369 9.339228 2.018302 28 6 0 1.331669 9.823223 0.725422 29 6 0 0.368010 10.620030 0.122777 30 6 0 -0.775737 10.936140 0.850201 31 6 0 -0.914293 10.450022 2.141091 32 1 0 4.012331 11.679210 6.053826 33 1 0 0.868726 12.458157 3.442359 34 1 0 0.877266 7.968549 5.343921 35 1 0 -2.246349 8.943791 4.116367 36 1 0 -2.738801 7.101286 8.972089 37 1 0 -0.984216 6.866014 10.480971 38 1 0 0.700614 5.851096 11.966547 39 1 0 3.170955 4.952898 8.558387 40 1 0 1.460716 5.949745 7.064409 41 1 0 1.965625 8.728232 2.463820 42 1 0 0.514332 10.982115 -0.889129 43 1 0 -1.561640 11.555066 0.430116 44 1 0 -0.969805 11.060758 4.857039 45 1 0 -0.293806 10.073088 6.167028 46 1 0 -0.484294 6.483144 3.642690 47 1 0 -2.260373 6.477199 3.593932 48 1 0 -1.340847 7.403457 2.392307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879368 0.000000 3 F 8.733019 5.428588 0.000000 4 O 4.628817 4.240767 4.791067 0.000000 5 N 5.404832 3.885426 5.496372 2.814215 0.000000 6 N 5.882999 5.183985 6.092155 3.050199 1.348910 7 N 7.594917 5.323063 5.334723 4.377707 2.190201 8 N 2.554203 5.227340 7.406415 2.740388 4.329407 9 N 9.347043 12.623355 13.058748 8.941489 10.045530 10 C 7.168399 5.840196 5.954021 3.971180 2.078975 11 C 6.564630 4.017999 5.006111 3.714613 1.346231 12 C 4.052314 3.010117 5.788739 2.423172 1.440452 13 C 4.016564 2.880577 4.878353 1.402866 2.473217 14 C 2.852515 2.985277 5.901088 2.439966 3.830149 15 C 3.745342 3.807331 5.653323 2.938594 5.021603 16 C 1.737159 4.195492 7.175612 2.927132 4.237671 17 C 1.715884 6.291261 9.526957 4.952803 5.855456 18 C 2.542587 6.304291 8.766693 4.041193 5.268442 19 C 8.186942 11.507834 12.166192 7.907772 9.047319 20 C 3.981147 7.579615 9.442002 4.701157 5.957554 21 C 4.702527 8.661027 10.779118 6.013902 6.928651 22 C 6.076964 9.883438 11.560120 6.893367 7.829855 23 C 6.761868 10.151982 11.139266 6.696768 7.884013 24 C 6.290529 9.251374 9.850000 5.547857 7.043850 25 C 4.973172 7.936227 8.931235 4.417749 6.033194 26 C 5.251156 2.377662 3.626591 2.354050 2.970406 27 C 6.422967 3.628205 2.350564 2.642236 3.577328 28 C 7.601020 4.084661 1.343935 4.028875 4.582221 29 C 7.842243 3.621030 2.353931 4.941058 5.063239 30 C 6.917632 2.347548 3.612534 4.792698 4.651788 31 C 5.585031 1.357060 4.071792 3.681066 3.644764 32 H 7.952744 6.914508 6.586556 4.693788 3.120760 33 H 6.753451 3.407515 4.771593 4.196551 2.134917 34 H 4.102081 4.773622 5.744418 0.976893 3.187377 35 H 2.854384 2.261429 6.241068 3.359612 4.113731 36 H 2.452925 7.202461 10.606437 6.014508 6.774213 37 H 4.428788 8.666486 11.306044 6.515668 7.171843 38 H 6.780153 10.744255 12.599894 7.912665 8.670078 39 H 7.116228 9.697639 9.691737 5.742610 7.384473 40 H 4.909441 7.322346 7.939599 3.580922 5.559584 41 H 6.563917 4.515782 2.594673 2.242123 3.684741 42 H 8.881282 4.509842 2.595915 5.985403 6.026090 43 H 7.356375 2.558971 4.512924 5.762752 5.391632 44 H 4.123346 2.311335 6.106264 3.363087 2.074278 45 H 3.461324 3.836565 6.737213 2.729302 2.042039 46 H 4.224962 4.648945 5.543880 2.591254 5.128843 47 H 3.521424 4.384832 6.631049 3.926758 5.936691 48 H 4.645123 3.482540 4.929603 3.326008 5.218585 6 7 8 9 10 6 N 0.000000 7 N 2.263813 0.000000 8 N 4.386643 6.351404 0.000000 9 N 9.032234 11.082128 7.618863 0.000000 10 C 1.321326 1.358107 5.660912 9.767343 0.000000 11 C 2.204453 1.320068 5.598626 11.191096 2.084645 12 C 2.424948 3.593587 3.340617 9.959407 3.461494 13 C 3.273040 4.333654 2.940235 9.942464 4.231336 14 C 4.590110 5.835515 2.468918 10.023741 5.681522 15 C 5.697367 6.823145 3.159612 10.331909 6.696091 16 C 4.679322 6.378521 1.303317 8.881248 5.936558 17 C 5.946638 7.972549 2.304716 7.761150 7.266979 18 C 5.154377 7.278234 1.375961 6.857678 6.453039 19 C 8.099182 10.212949 6.473204 1.162901 8.923088 20 C 5.515165 7.746096 2.454640 5.390819 6.724914 21 C 6.397497 8.659130 3.724060 4.831597 7.570609 22 C 7.110869 9.361161 4.867469 3.508650 8.167584 23 C 7.048457 9.235568 5.076075 2.592519 7.997808 24 C 6.253543 8.380452 4.238441 3.511215 7.195758 25 C 5.436690 7.596580 2.857628 4.834267 6.518957 26 C 3.986864 4.243713 4.400210 11.269117 4.568186 27 C 4.322784 4.252958 5.166929 11.426962 4.619917 28 C 5.395419 4.792674 6.522235 12.738439 5.445846 29 C 6.096862 5.291423 7.192636 13.831339 6.148904 30 C 5.864013 5.279688 6.666847 13.709997 6.109439 31 C 4.878926 4.778242 5.333605 12.493972 5.371171 32 H 2.099750 2.149667 6.278148 9.443965 1.081383 33 H 3.231908 2.148604 6.090930 12.142496 3.144978 34 H 3.186366 4.913337 1.900610 8.093782 4.282883 35 H 5.081858 6.100716 3.318302 10.927935 6.122335 36 H 6.807844 8.864672 3.348125 7.720481 8.117676 37 H 6.757103 8.988128 4.064885 5.637578 7.964408 38 H 7.930126 10.168420 5.828663 3.486595 8.958225 39 H 6.531973 8.525058 4.881217 3.491881 7.341452 40 H 5.060271 7.092267 2.508797 5.651372 6.108866 41 H 4.098655 4.292775 4.913969 10.614837 4.393500 42 H 7.036285 6.000407 8.269359 14.830591 6.960783 43 H 6.668343 5.982615 7.427223 14.625163 6.898364 44 H 3.257495 3.976692 4.060422 10.897937 4.124761 45 H 2.510445 4.196745 2.738157 9.140124 3.749253 46 H 5.575113 6.821532 2.963442 9.586937 6.549084 47 H 6.606367 7.830312 3.474929 10.541338 7.671769 48 H 6.033669 6.810045 4.160861 11.277279 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518080 0.000000 13 C 3.314572 1.554454 0.000000 14 C 4.743955 2.547105 1.563273 0.000000 15 C 5.805405 3.914470 2.552472 1.532929 0.000000 16 C 5.407080 2.952266 2.506206 1.501663 2.481430 17 C 7.153187 4.730229 4.783273 3.914731 4.694192 18 C 6.596707 4.328021 4.230043 3.663138 4.348551 19 C 10.233417 8.882665 8.859567 8.893272 9.232717 20 C 7.286314 5.294670 5.229945 4.917742 5.467327 21 C 8.261984 6.318460 6.466032 6.131083 6.767238 22 C 9.127047 7.394999 7.527640 7.325560 7.875174 23 C 9.123567 7.595178 7.562151 7.517761 7.906961 24 C 8.247883 6.768543 6.539016 6.571634 6.834243 25 C 7.286483 5.577618 5.289386 5.211463 5.526710 26 C 3.187656 2.501946 1.520216 2.534900 3.003554 27 C 3.532162 3.554863 2.528407 3.632708 3.691232 28 C 4.169861 4.687857 3.803914 4.786154 4.703751 29 C 4.502981 5.044625 4.345761 5.136495 5.145182 30 C 4.231783 4.364748 3.844087 4.426484 4.673675 31 C 3.583192 3.092001 2.557179 3.118705 3.630075 32 H 3.128649 4.447953 5.157022 6.583557 7.539745 33 H 1.080753 2.852633 3.509391 4.807878 5.815234 34 H 4.299887 2.646976 1.921536 2.491990 3.072991 35 H 4.884247 2.750475 2.170756 1.093432 2.159262 36 H 8.073799 5.684237 5.842249 4.953422 5.699827 37 H 8.506947 6.461960 6.755485 6.299511 7.055700 38 H 9.960614 8.250328 8.487999 8.260357 8.861854 39 H 8.499371 7.238645 6.887306 7.047919 7.168312 40 H 6.748859 5.109932 4.581747 4.582197 4.738077 41 H 3.813065 3.795122 2.720208 3.876048 3.840863 42 H 5.327535 6.089417 5.430019 6.190807 6.117650 43 H 4.908548 5.047743 4.694010 5.099722 5.387353 44 H 2.742774 1.090918 2.192635 2.822184 4.234479 45 H 3.312840 1.091337 2.182391 2.746836 4.182215 46 H 5.962652 4.205547 2.767324 2.164723 1.092206 47 H 6.773793 4.714999 3.508116 2.174041 1.093155 48 H 5.768576 4.234661 2.813757 2.171550 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227446 1.371451 0.000000 19 C 7.727876 6.611943 5.694787 0.000000 20 C 3.590198 2.535967 1.466983 4.227923 0.000000 21 C 4.717320 3.033422 2.501012 3.717645 1.402656 22 C 5.972035 4.411167 3.772068 2.451603 2.423885 23 C 6.315137 5.207005 4.265182 1.429619 2.798306 24 C 5.530860 4.942200 3.759609 2.452620 2.424003 25 C 4.147025 3.759857 2.481475 3.719108 1.402376 26 C 3.850653 6.217923 5.719975 10.216359 6.712035 27 C 4.871062 7.219268 6.525270 10.441405 7.321512 28 C 6.131787 8.519933 7.884603 11.775479 8.706555 29 C 6.577201 8.976073 8.528529 12.828309 9.503287 30 C 5.863453 8.197118 7.934480 12.654251 9.048468 31 C 4.511793 6.824912 6.573947 11.415882 7.714887 32 H 6.720205 7.863205 6.960022 8.695505 7.016925 33 H 5.681478 7.573234 7.148181 11.155438 7.987668 34 H 2.436934 4.156657 3.132905 7.031169 3.725070 35 H 2.120705 4.269691 4.331264 9.783941 5.693851 36 H 3.492677 1.080927 2.214344 6.611191 2.940953 37 H 4.824709 2.748073 2.727500 4.585435 2.162230 38 H 6.863820 5.080153 4.649509 2.670757 3.409359 39 H 6.174117 5.882054 4.631246 2.673097 3.409316 40 H 3.762960 4.024848 2.679415 4.595899 2.151649 41 H 4.892455 7.118473 6.248527 9.672653 6.856082 42 H 7.645454 10.047817 9.608872 13.844547 10.576406 43 H 6.507188 8.757258 8.636533 13.551195 9.826326 44 H 3.371663 5.091244 4.961220 9.805727 6.068750 45 H 2.549409 3.862369 3.478093 8.048756 4.410374 46 H 2.756491 4.803344 4.174756 8.524758 5.056599 47 H 2.704807 4.535480 4.423334 9.433512 5.598542 48 H 3.435126 5.728345 5.399948 10.195383 6.506745 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402566 0.000000 24 C 2.791477 2.429042 1.401639 0.000000 25 C 2.417298 2.791871 2.411676 1.386694 0.000000 26 C 7.973449 9.007147 8.960876 7.861599 6.659885 27 C 8.638537 9.534833 9.287767 8.077538 7.006627 28 C 10.024894 10.919680 10.648115 9.417680 8.373283 29 C 10.785988 11.781867 11.637556 10.461390 9.333795 30 C 10.268261 11.366985 11.386295 10.302747 9.082769 31 C 8.911440 10.036361 10.117491 9.084581 7.830137 32 H 7.767965 8.192194 7.916187 7.171608 6.692059 33 H 8.996059 9.946176 9.995695 9.097699 8.054874 34 H 5.045458 5.933074 5.779368 4.671327 3.485330 35 H 6.797194 8.063804 8.385247 7.525283 6.151658 36 H 2.940097 4.261144 5.278242 5.287692 4.288222 37 H 1.085653 2.136132 3.391480 3.876860 3.405032 38 H 2.150537 1.085187 2.157846 3.410458 3.877002 39 H 3.876698 3.410803 2.157244 1.085246 2.150990 40 H 3.398412 3.876547 3.397001 2.146089 1.084714 41 H 8.189386 8.969431 8.590524 7.329256 6.361913 42 H 11.864860 12.848446 12.675028 11.479310 10.375024 43 H 11.000194 12.151780 12.254358 11.216318 9.962896 44 H 7.014340 8.168978 8.489929 7.729563 6.501184 45 H 5.329248 6.429462 6.741119 6.042258 4.859109 46 H 6.421060 7.399553 7.262026 6.094459 4.867371 47 H 6.813258 7.961411 8.092952 7.109228 5.798114 48 H 7.821618 8.914110 8.894078 7.769131 6.492679 26 27 28 29 30 26 C 0.000000 27 C 1.394593 0.000000 28 C 2.409394 1.387716 0.000000 29 C 2.826187 2.430996 1.388063 0.000000 30 C 2.444549 2.789294 2.386486 1.391844 0.000000 31 C 1.396492 2.382969 2.727882 2.397248 1.386329 32 H 5.539984 5.452013 6.246801 7.041326 7.110236 33 H 3.005170 3.443706 3.812996 3.827408 3.426380 34 H 3.193454 3.610614 4.997682 5.877928 5.633164 35 H 2.759201 4.045896 5.007407 5.058993 4.098779 36 H 7.272058 8.294692 9.590891 10.017193 9.193737 37 H 8.274174 9.080879 10.453667 11.100150 10.457587 38 H 9.982544 10.553411 11.938966 12.772166 12.313019 39 H 8.089914 8.120057 9.405232 10.541936 10.525764 40 H 5.850195 6.084807 7.429889 8.437525 8.275400 41 H 2.146345 1.082970 2.150101 3.407603 3.872169 42 H 3.910610 3.407237 2.148917 1.084652 2.166024 43 H 3.412563 3.873736 3.384926 2.166172 1.084981 44 H 2.727337 3.960864 4.888612 4.939354 4.013470 45 H 3.452641 4.466907 5.684688 6.104926 5.407936 46 H 3.330326 3.687865 4.792109 5.498185 5.264230 47 H 4.011806 4.751993 5.685683 6.010022 5.441908 48 H 2.666243 3.208448 3.971916 4.291538 3.895804 31 32 33 34 35 31 C 0.000000 32 H 6.410306 0.000000 33 H 2.984135 4.160381 0.000000 34 H 4.430068 4.909338 4.875714 0.000000 35 H 2.818655 7.099813 4.744339 3.494991 0.000000 36 H 7.823388 8.663223 8.502249 5.195353 5.216836 37 H 9.077642 8.229943 9.178645 5.574046 6.813100 38 H 10.968027 8.938381 10.786255 6.955141 8.937264 39 H 9.385590 7.226619 9.370321 4.968698 8.062628 40 H 7.080411 6.352857 7.471889 2.715891 5.603356 41 H 3.370852 5.077934 4.009123 3.171218 4.529691 42 H 3.392098 7.805546 4.589780 6.932836 6.068864 43 H 2.137199 7.919008 3.974401 6.554147 4.569029 44 H 2.784322 5.161053 2.708180 3.634623 2.580641 45 H 4.090874 4.597310 3.803138 2.545191 3.048434 46 H 4.263311 7.282329 6.129566 2.637132 3.063331 47 H 4.439144 8.512274 6.751748 3.889906 2.521351 48 H 3.086521 7.768224 5.615587 3.735155 2.482931 36 37 38 39 40 36 H 0.000000 37 H 2.326079 0.000000 38 H 4.728564 2.464883 0.000000 39 H 6.301740 4.962034 4.304055 0.000000 40 H 4.754075 4.300016 4.961697 2.480039 0.000000 41 H 8.193665 8.743233 10.008994 7.269781 5.398179 42 H 11.085456 12.184708 13.843065 11.518015 9.459343 43 H 9.705008 11.105868 13.066840 11.491513 9.196092 44 H 5.978328 7.016032 8.970840 8.255412 6.074732 45 H 4.762140 5.419602 7.242133 6.628689 4.570076 46 H 5.819570 6.867211 8.431493 6.313998 3.971869 47 H 5.435343 7.015059 8.902815 7.514561 5.115557 48 H 6.733433 8.114340 9.911784 8.023849 5.638313 41 42 43 44 45 41 H 0.000000 42 H 4.292844 0.000000 43 H 4.956667 2.525538 0.000000 44 H 4.448024 5.935258 4.493579 0.000000 45 H 4.541742 7.160222 6.059359 1.774413 0.000000 46 H 3.525941 6.463388 6.099648 4.760768 4.392752 47 H 4.919691 6.934775 6.023512 4.926461 4.839280 48 H 3.562710 5.197721 4.597260 4.425881 4.740437 46 47 48 46 H 0.000000 47 H 1.776758 0.000000 48 H 1.773166 1.774087 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333926 0.0738605 0.0661331 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3306036061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2762254989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000002 0.000050 -0.000058 Rot= 1.000000 -0.000002 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 3.89D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1352 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1352 708. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 5 cycles NFock= 5 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 -0.000002436 -0.000004210 -0.000003345 2 9 -0.000001455 -0.000000733 -0.000000267 3 9 0.000002025 0.000003159 0.000002193 4 8 -0.000001111 0.000000153 0.000004595 5 7 -0.000002830 -0.000000223 0.000002647 6 7 -0.000004633 0.000004091 0.000002561 7 7 -0.000004429 0.000005378 0.000006792 8 7 0.000001592 -0.000000725 -0.000001408 9 7 -0.000000014 0.000000208 0.000002150 10 6 0.000001100 0.000000125 -0.000001617 11 6 -0.000002217 -0.000000971 -0.000001147 12 6 -0.000000917 0.000002046 0.000000352 13 6 -0.000003255 -0.000004271 0.000000648 14 6 0.000003976 0.000003853 -0.000001850 15 6 0.000001908 -0.000002206 -0.000002758 16 6 0.000002345 -0.000001460 -0.000000402 17 6 0.000000526 -0.000002180 -0.000000225 18 6 -0.000000631 -0.000002024 -0.000003295 19 6 -0.000000393 0.000003657 -0.000000804 20 6 -0.000001132 -0.000000980 0.000000005 21 6 -0.000000988 -0.000001289 -0.000000190 22 6 -0.000001847 -0.000000728 0.000000134 23 6 0.000000179 -0.000000800 0.000001215 24 6 0.000000590 0.000000826 -0.000000087 25 6 0.000001807 -0.000000173 -0.000000332 26 6 0.000001511 -0.000000132 -0.000001149 27 6 0.000000148 0.000001507 0.000001448 28 6 0.000002446 0.000002219 -0.000000317 29 6 0.000001090 0.000001126 0.000000862 30 6 0.000000564 0.000000275 -0.000000336 31 6 0.000001782 -0.000001367 -0.000001828 32 1 -0.000003258 0.000003021 0.000003419 33 1 -0.000001896 0.000001091 0.000001563 34 1 0.000000374 0.000001344 -0.000002772 35 1 0.000000824 -0.000002827 -0.000001564 36 1 -0.000000628 -0.000003400 -0.000002184 37 1 -0.000001490 -0.000002181 -0.000001552 38 1 -0.000001477 -0.000001192 -0.000000474 39 1 0.000001331 0.000001820 0.000001218 40 1 0.000000823 0.000000958 0.000000218 41 1 0.000001907 0.000002303 0.000001000 42 1 0.000001945 0.000001585 0.000000623 43 1 0.000000336 -0.000000539 -0.000000164 44 1 -0.000001826 -0.000001560 0.000000160 45 1 -0.000001975 -0.000001508 -0.000000615 46 1 0.000003523 -0.000000666 -0.000000663 47 1 0.000003120 -0.000001666 -0.000001694 48 1 0.000003070 -0.000000733 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006792 RMS 0.000002031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006112 RMS 0.000000768 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.26D-10 DEPred=-8.27D-10 R= 3.94D-01 Trust test= 3.94D-01 RLast= 4.82D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00242 0.00302 0.00333 0.00389 0.00853 Eigenvalues --- 0.01005 0.01192 0.01289 0.01627 0.01679 Eigenvalues --- 0.01803 0.01881 0.02053 0.02064 0.02102 Eigenvalues --- 0.02126 0.02136 0.02168 0.02170 0.02175 Eigenvalues --- 0.02190 0.02199 0.02204 0.02212 0.02217 Eigenvalues --- 0.02228 0.02241 0.02244 0.02256 0.02357 Eigenvalues --- 0.02429 0.02499 0.02576 0.03221 0.04030 Eigenvalues --- 0.04584 0.04754 0.05083 0.05347 0.05498 Eigenvalues --- 0.05561 0.05652 0.06009 0.06104 0.06219 Eigenvalues --- 0.07208 0.08306 0.08729 0.09599 0.12571 Eigenvalues --- 0.14887 0.15568 0.15853 0.15983 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16018 Eigenvalues --- 0.16022 0.16048 0.16133 0.16410 0.18127 Eigenvalues --- 0.19185 0.19877 0.21156 0.22035 0.22425 Eigenvalues --- 0.22779 0.22976 0.23283 0.23502 0.23744 Eigenvalues --- 0.24109 0.24627 0.24710 0.24920 0.24987 Eigenvalues --- 0.25009 0.25074 0.25226 0.25800 0.25916 Eigenvalues --- 0.26546 0.28609 0.29200 0.30366 0.30718 Eigenvalues --- 0.31036 0.33391 0.34270 0.34437 0.34489 Eigenvalues --- 0.34546 0.34692 0.34803 0.35014 0.35294 Eigenvalues --- 0.35361 0.35376 0.35390 0.35431 0.35437 Eigenvalues --- 0.35650 0.35904 0.35920 0.36150 0.36561 Eigenvalues --- 0.39989 0.40990 0.41666 0.42278 0.42339 Eigenvalues --- 0.43000 0.43873 0.45367 0.46065 0.46518 Eigenvalues --- 0.46723 0.46979 0.47064 0.47183 0.47486 Eigenvalues --- 0.47748 0.47846 0.48301 0.50661 0.52276 Eigenvalues --- 0.52816 0.53337 0.54158 0.56125 0.59575 Eigenvalues --- 0.63884 0.65862 1.26365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.73509985D-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= 2.41673935D-03 Quartic linear search produced a step of -0.37437. Iteration 1 RMS(Cart)= 0.00006571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28275 0.00000 0.00000 -0.00000 -0.00000 3.28275 R2 3.24255 0.00000 -0.00000 0.00000 0.00000 3.24255 R3 2.56447 0.00000 0.00000 -0.00000 0.00000 2.56447 R4 2.53967 -0.00000 -0.00000 0.00000 0.00000 2.53967 R5 2.65103 -0.00000 -0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 -0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 -0.00000 -0.00000 0.00000 0.00000 2.54907 R8 2.54401 0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 -0.00000 0.00000 0.00000 2.72206 R10 2.49694 0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.56645 -0.00000 -0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 0.00000 -0.00000 0.00000 0.00000 2.49457 R13 2.46291 -0.00000 -0.00000 0.00000 0.00000 2.46291 R14 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19756 0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R17 2.04233 -0.00000 -0.00000 -0.00000 -0.00000 2.04233 R18 2.93749 0.00000 0.00000 -0.00000 0.00000 2.93749 R19 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06154 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95416 -0.00001 -0.00001 -0.00000 -0.00001 2.95415 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89682 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 -0.00000 0.00000 -0.00000 -0.00000 2.83773 R25 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R26 2.06397 0.00000 -0.00000 0.00000 0.00000 2.06397 R27 2.06576 -0.00000 -0.00000 0.00000 0.00000 2.06576 R28 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 -0.00000 0.00000 0.00000 2.77220 R32 2.70159 -0.00000 -0.00000 0.00000 -0.00000 2.70159 R33 2.65064 0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 0.00000 0.00000 -0.00000 0.00000 2.65011 R35 2.61885 0.00000 -0.00000 0.00000 0.00000 2.61886 R36 2.05159 -0.00000 -0.00000 0.00000 -0.00000 2.05159 R37 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 -0.00000 -0.00000 -0.00000 -0.00000 2.05071 R39 2.64871 0.00000 -0.00000 0.00000 0.00000 2.64871 R40 2.62047 0.00000 -0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 -0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 0.00000 -0.00000 0.00000 0.00000 2.63899 R45 2.62240 0.00000 0.00000 -0.00000 -0.00000 2.62240 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 -0.00000 -0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 -0.00000 -0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04969 R50 2.61978 -0.00000 -0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 -0.00000 -0.00000 0.00000 0.00000 2.05032 A1 1.56360 -0.00000 -0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 -0.00000 -0.00000 0.00000 -0.00000 1.85554 A3 1.91563 -0.00000 -0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A5 2.25571 0.00000 -0.00000 0.00000 0.00000 2.25572 A6 1.78469 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 -0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 0.00000 -0.00000 0.00000 0.00000 2.12078 A11 2.14979 0.00000 0.00000 0.00000 0.00000 2.14979 A12 1.92779 -0.00000 -0.00000 0.00000 0.00000 1.92779 A13 2.14375 0.00000 -0.00000 0.00000 0.00000 2.14376 A14 2.21163 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A15 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A16 1.90727 -0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 -0.00000 0.00000 -0.00001 -0.00001 1.86244 A18 1.93283 -0.00000 -0.00000 0.00001 0.00000 1.93284 A19 1.91831 -0.00000 -0.00000 -0.00000 -0.00001 1.91830 A20 1.89895 0.00000 -0.00000 -0.00000 -0.00000 1.89895 A21 1.91882 -0.00000 0.00000 -0.00001 -0.00000 1.91881 A22 1.92993 -0.00000 -0.00001 0.00000 -0.00000 1.92993 A23 1.87128 0.00000 0.00000 0.00000 0.00000 1.87128 A24 1.91229 -0.00000 0.00000 -0.00000 -0.00000 1.91228 A25 1.90099 0.00000 0.00000 0.00001 0.00001 1.90100 A26 1.93000 0.00000 0.00000 -0.00001 -0.00000 1.93000 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.91453 -0.00000 -0.00000 -0.00000 -0.00000 1.91453 A29 1.88998 0.00000 0.00000 -0.00000 0.00000 1.88999 A30 1.91478 0.00000 -0.00000 -0.00000 -0.00000 1.91478 A31 1.91048 -0.00000 -0.00000 0.00000 0.00000 1.91048 A32 1.89522 0.00000 -0.00000 0.00001 0.00001 1.89523 A33 1.91922 -0.00000 -0.00000 0.00000 -0.00000 1.91922 A34 1.93110 -0.00000 -0.00000 -0.00000 -0.00000 1.93110 A35 1.92768 -0.00000 -0.00000 0.00001 0.00000 1.92769 A36 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89866 A37 1.89307 0.00000 0.00000 -0.00000 -0.00000 1.89307 A38 1.89331 0.00000 0.00000 -0.00000 0.00000 1.89331 A39 1.98143 0.00000 -0.00000 0.00000 0.00000 1.98143 A40 2.15193 0.00000 -0.00000 0.00001 0.00000 2.15193 A41 2.14982 -0.00000 0.00000 -0.00001 -0.00000 2.14982 A42 1.92663 0.00000 0.00000 -0.00000 0.00000 1.92663 A43 2.10985 0.00000 -0.00000 0.00001 0.00000 2.10986 A44 2.24636 -0.00000 0.00000 -0.00001 -0.00000 2.24635 A45 1.99040 0.00000 -0.00000 0.00000 0.00000 1.99040 A46 2.08340 0.00000 -0.00000 0.00000 0.00000 2.08340 A47 2.20932 -0.00000 0.00000 -0.00000 -0.00000 2.20931 A48 2.11640 0.00000 0.00000 -0.00000 -0.00000 2.11639 A49 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A50 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07751 A51 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A52 2.09681 -0.00000 0.00000 -0.00001 -0.00000 2.09680 A53 2.07886 0.00000 -0.00000 0.00001 0.00000 2.07886 A54 2.08960 -0.00000 0.00000 -0.00000 -0.00000 2.08960 A55 2.10315 0.00000 -0.00000 0.00000 0.00000 2.10315 A56 2.09039 -0.00000 -0.00000 -0.00000 -0.00000 2.09039 A57 2.09273 0.00000 -0.00000 0.00000 0.00000 2.09273 A58 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A59 2.09515 0.00000 -0.00000 0.00000 0.00000 2.09515 A60 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A61 2.09069 -0.00000 0.00000 -0.00000 -0.00000 2.09069 A62 2.10254 0.00000 -0.00000 0.00000 0.00000 2.10254 A63 2.10677 -0.00000 0.00000 -0.00000 -0.00000 2.10677 A64 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A65 2.09517 0.00000 -0.00000 0.00001 0.00000 2.09517 A66 2.09898 0.00000 0.00000 -0.00000 0.00000 2.09898 A67 2.13707 -0.00000 -0.00000 0.00000 -0.00000 2.13707 A68 2.04640 -0.00000 -0.00000 0.00000 -0.00000 2.04640 A69 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A70 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A71 2.10267 -0.00000 -0.00000 0.00000 0.00000 2.10267 A72 2.07232 -0.00000 0.00000 -0.00000 -0.00000 2.07231 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13413 0.00000 -0.00000 0.00000 0.00000 2.13414 A75 2.06458 -0.00000 0.00000 -0.00000 -0.00000 2.06458 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0.00033 D118 3.14137 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D119 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D120 0.00113 -0.00000 -0.00000 0.00000 0.00000 0.00113 D121 3.13145 -0.00000 -0.00001 0.00001 0.00000 3.13145 D122 0.00100 0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 -0.00000 -0.00000 0.00001 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.962752D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996037 7.975376 6.694659 2 9 0 -2.036671 10.788259 2.824811 3 9 0 2.442097 9.510238 0.036109 4 8 0 1.048091 8.396551 4.482546 5 7 0 1.087735 11.140170 5.107583 6 7 0 2.084950 10.850267 5.968442 7 7 0 2.744842 12.432024 4.489446 8 7 0 -0.526548 7.362008 6.472479 9 7 0 3.815093 4.284360 11.924579 10 6 0 3.051675 11.652129 5.558123 11 6 0 1.500544 12.074879 4.231087 12 6 0 -0.147774 10.400164 5.136139 13 6 0 -0.088382 9.166231 4.192629 14 6 0 -1.387544 8.313675 4.363319 15 6 0 -1.368857 7.090650 3.439341 16 6 0 -1.516095 7.867553 5.791407 17 6 0 -2.201064 7.295135 8.054642 18 6 0 -0.886216 7.038909 7.760699 19 6 0 3.019067 4.755546 11.219834 20 6 0 0.114870 6.460424 8.663596 21 6 0 -0.087491 6.430240 10.051250 22 6 0 0.859756 5.869576 10.893228 23 6 0 2.038456 5.333144 10.354621 24 6 0 2.256425 5.367093 8.970450 25 6 0 1.300037 5.926930 8.136888 26 6 0 0.049256 9.649099 2.757723 27 6 0 1.190356 9.339227 2.018291 28 6 0 1.331655 9.823210 0.725406 29 6 0 0.367995 10.620009 0.122752 30 6 0 -0.775751 10.936127 0.850173 31 6 0 -0.914307 10.450020 2.141068 32 1 0 4.012273 11.679156 6.054017 33 1 0 0.868810 12.458158 3.442394 34 1 0 0.877238 7.968562 5.343912 35 1 0 -2.246357 8.943779 4.116338 36 1 0 -2.738775 7.101287 8.972080 37 1 0 -0.984120 6.866186 10.480959 38 1 0 0.700710 5.851262 11.966540 39 1 0 3.170901 4.952765 8.558352 40 1 0 1.460660 5.949620 7.064372 41 1 0 1.965613 8.728237 2.463815 42 1 0 0.514317 10.982085 -0.889158 43 1 0 -1.561655 11.555049 0.430084 44 1 0 -0.969825 11.060783 4.857004 45 1 0 -0.293886 10.073094 6.167009 46 1 0 -0.484262 6.483151 3.642696 47 1 0 -2.260340 6.477179 3.593928 48 1 0 -1.340821 7.403438 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879387 0.000000 3 F 8.733006 5.428587 0.000000 4 O 4.628801 4.240768 4.791071 0.000000 5 N 5.404805 3.885460 5.496438 2.814194 0.000000 6 N 5.882925 5.184016 6.092274 3.050194 1.348910 7 N 7.594890 5.323142 5.334857 4.377677 2.190202 8 N 2.554204 5.227347 7.406390 2.740365 4.329360 9 N 9.347040 12.623377 13.058738 8.941491 10.045499 10 C 7.168336 5.840251 5.954152 3.971147 2.078978 11 C 6.564628 4.018070 5.006171 3.714571 1.346231 12 C 4.052306 3.010114 5.788757 2.423168 1.440454 13 C 4.016559 2.880578 4.878352 1.402865 2.473222 14 C 2.852516 2.985288 5.901072 2.439959 3.830145 15 C 3.745338 3.807353 5.653296 2.938586 5.021602 16 C 1.737158 4.195500 7.175595 2.927115 4.237637 17 C 1.715886 6.291270 9.526936 4.952776 5.855394 18 C 2.542588 6.304298 8.766666 4.041166 5.268382 19 C 8.186940 11.507847 12.166170 7.907763 9.047269 20 C 3.981147 7.579624 9.441975 4.701135 5.957492 21 C 4.702530 8.661008 10.779065 6.013849 6.928523 22 C 6.076966 9.883426 11.560072 6.893324 7.829740 23 C 6.761866 10.151994 11.139243 6.696757 7.883960 24 C 6.290526 9.251411 9.850004 5.547879 7.043862 25 C 4.973168 7.936265 8.931239 4.417773 6.033210 26 C 5.251155 2.377663 3.626590 2.354052 2.970450 27 C 6.422958 3.628205 2.350563 2.642240 3.577381 28 C 7.601013 4.084660 1.343935 4.028880 4.582288 29 C 7.842242 3.621029 2.353932 4.941063 5.063313 30 C 6.917639 2.347547 3.612534 4.792700 4.651855 31 C 5.585038 1.357060 4.071792 3.681068 3.644816 32 H 7.952660 6.914564 6.586719 4.693761 3.120764 33 H 6.753488 3.407608 4.771608 4.196512 2.134918 34 H 4.102051 4.773618 5.744417 0.976891 3.187358 35 H 2.854393 2.261442 6.241054 3.359606 4.113741 36 H 2.452929 7.202474 10.606416 6.014480 6.774148 37 H 4.428789 8.666437 11.305966 6.515585 7.171658 38 H 6.780157 10.744228 12.599831 7.912607 8.669927 39 H 7.116224 9.697696 9.691767 5.742663 7.384536 40 H 4.909432 7.322407 7.939629 3.580993 5.559668 41 H 6.563902 4.515782 2.594672 2.242128 3.684780 42 H 8.881281 4.509842 2.595917 5.985407 6.026168 43 H 7.356386 2.558969 4.512925 5.762754 5.391696 44 H 4.123378 2.311329 6.106262 3.363085 2.074282 45 H 3.461279 3.836541 6.737235 2.729306 2.042035 46 H 4.224953 4.648964 5.543853 2.591245 5.128829 47 H 3.521417 4.384858 6.631021 3.926747 5.936686 48 H 4.645123 3.482569 4.929574 3.326006 5.218604 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386561 6.351336 0.000000 9 N 9.032170 11.082016 7.618868 0.000000 10 C 1.321326 1.358106 5.660818 9.767221 0.000000 11 C 2.204452 1.320069 5.598579 11.191030 2.084646 12 C 2.424949 3.593591 3.340609 9.959433 3.461497 13 C 3.273050 4.333666 2.940226 9.942477 4.231338 14 C 4.590090 5.835522 2.468915 10.023745 5.681505 15 C 5.697354 6.823160 3.159596 10.331886 6.696076 16 C 4.679257 6.378486 1.303318 8.881252 5.936494 17 C 5.946520 7.972467 2.304716 7.761142 7.266861 18 C 5.154267 7.278144 1.375960 6.857678 6.452917 19 C 8.099094 10.212817 6.473206 1.162901 8.922942 20 C 5.515051 7.745985 2.454641 5.390817 6.724774 21 C 6.397300 8.658936 3.724052 4.831596 7.570381 22 C 7.110689 9.360967 4.867465 3.508648 8.167361 23 C 7.048360 9.235440 5.076077 2.592519 7.997661 24 C 6.253531 8.380406 4.238452 3.511216 7.195699 25 C 5.436680 7.596548 2.857642 4.834268 6.518909 26 C 3.986924 4.243785 4.400199 11.269126 4.568247 27 C 4.322873 4.253049 5.166909 11.426963 4.620004 28 C 5.395528 4.792807 6.522215 12.738438 5.445968 29 C 6.096970 5.291580 7.192622 13.831343 6.149038 30 C 5.864099 5.279828 6.666840 13.710008 6.109553 31 C 4.878988 4.778345 5.333601 12.493985 5.371251 32 H 2.099751 2.149668 6.278038 9.443802 1.081383 33 H 3.231907 2.148603 6.090910 12.142447 3.144978 34 H 3.186350 4.913303 1.900576 8.093795 4.282841 35 H 5.081850 6.100748 3.318304 10.927945 6.122340 36 H 6.807717 8.864582 3.348123 7.720460 8.117547 37 H 6.756840 8.987877 4.064864 5.637580 7.964119 38 H 7.929903 10.168178 5.828656 3.486592 8.957953 39 H 6.532033 8.525071 4.881234 3.491880 7.341463 40 H 5.060350 7.092315 2.508819 5.651376 6.108906 41 H 4.098739 4.292833 4.913943 10.614833 4.393566 42 H 7.036400 6.000578 8.269344 14.830593 6.960932 43 H 6.668422 5.982760 7.427219 14.625175 6.898479 44 H 3.257493 3.976701 4.060442 10.897980 4.124769 45 H 2.510435 4.196741 2.738144 9.140173 3.749249 46 H 5.575091 6.821523 2.963418 9.586903 6.549049 47 H 6.606342 7.830324 3.474912 10.541304 7.671745 48 H 6.033684 6.810092 4.160846 11.277256 6.882431 11 12 13 14 15 11 C 0.000000 12 C 2.518082 0.000000 13 C 3.314573 1.554454 0.000000 14 C 4.743963 2.547100 1.563269 0.000000 15 C 5.805416 3.914467 2.552468 1.532930 0.000000 16 C 5.407060 2.952253 2.506197 1.501662 2.481426 17 C 7.153141 4.730208 4.783260 3.914730 4.694187 18 C 6.596649 4.328008 4.230032 3.663135 4.348535 19 C 10.233334 8.882677 8.859571 8.893273 9.232695 20 C 7.286243 5.294666 5.229939 4.917741 5.467310 21 C 8.261846 6.318406 6.465995 6.131070 6.767229 22 C 9.126912 7.394960 7.527612 7.325551 7.875162 23 C 9.123487 7.595186 7.562153 7.517762 7.906941 24 C 8.247867 6.768598 6.539048 6.571644 6.834214 25 C 7.286477 5.577677 5.289420 5.211474 5.526680 26 C 3.187701 2.501955 1.520217 2.534895 3.003550 27 C 3.532205 3.554878 2.528407 3.632696 3.691212 28 C 4.169932 4.687873 3.803914 4.786141 4.703732 29 C 4.503080 5.044641 4.345762 5.136487 5.145171 30 C 4.231885 4.364758 3.844088 4.426481 4.673677 31 C 3.583272 3.092006 2.557179 3.118705 3.630082 32 H 3.128650 4.447956 5.157027 6.583535 7.539726 33 H 1.080752 2.852639 3.509394 4.807907 5.815265 34 H 4.299851 2.646981 1.921533 2.491968 3.072957 35 H 4.884283 2.750473 2.170751 1.093431 2.159264 36 H 8.073751 5.684217 5.842237 4.953422 5.699824 37 H 8.506757 6.461855 6.755416 6.299484 7.055692 38 H 9.960441 8.250263 8.487956 8.260343 8.861847 39 H 8.499401 7.238737 6.887363 7.047939 7.168280 40 H 6.748918 5.110039 4.581816 4.582217 4.738034 41 H 3.813076 3.795136 2.720208 3.876033 3.840837 42 H 5.327640 6.089433 5.430020 6.190799 6.117639 43 H 4.908656 5.047749 4.694010 5.099721 5.387361 44 H 2.742788 1.090918 2.192639 2.822201 4.234496 45 H 3.312840 1.091337 2.182386 2.746806 4.182189 46 H 5.962639 4.205542 2.767321 2.164724 1.092207 47 H 6.773807 4.714993 3.508111 2.174040 1.093155 48 H 5.768609 4.234666 2.813758 2.171552 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.432915 0.000000 18 C 2.227445 1.371451 0.000000 19 C 7.727878 6.611937 5.694786 0.000000 20 C 3.590199 2.535965 1.466984 4.227921 0.000000 21 C 4.717312 3.033426 2.501012 3.717645 1.402656 22 C 5.972031 4.411168 3.772068 2.451603 2.423884 23 C 6.315139 5.206999 4.265181 1.429619 2.798304 24 C 5.530869 4.942191 3.759608 2.452619 2.424002 25 C 4.147035 3.759848 2.481475 3.719107 1.402376 26 C 3.850646 6.217913 5.719963 10.216357 6.712026 27 C 4.871048 7.219250 6.525249 10.441394 7.321493 28 C 6.131774 8.519916 7.884583 11.775466 8.706536 29 C 6.577193 8.976065 8.528515 12.828302 9.503275 30 C 5.863450 8.197116 7.934474 12.654251 9.048464 31 C 4.511791 6.824911 6.573943 11.415886 7.714885 32 H 6.720128 7.863059 6.959875 8.695315 7.016752 33 H 5.681486 7.573226 7.148156 11.155375 7.987627 34 H 2.436904 4.156622 3.132873 7.031171 3.725049 35 H 2.120708 4.269697 4.331268 9.783948 5.693856 36 H 3.492676 1.080926 2.214341 6.611175 2.940945 37 H 4.824689 2.748083 2.727495 4.585438 2.162227 38 H 6.863813 5.080158 4.649510 2.670757 3.409359 39 H 6.174132 5.882043 4.631247 2.673094 3.409316 40 H 3.762975 4.024831 2.679412 4.595901 2.151648 41 H 4.892437 7.118450 6.248499 9.672637 6.856057 42 H 7.645445 10.047808 9.608858 13.844538 10.576393 43 H 6.507188 8.757260 8.636531 13.551198 9.826325 44 H 3.371682 5.091261 4.961241 9.805757 6.068774 45 H 2.549369 3.862323 3.478072 8.048790 4.410376 46 H 2.756485 4.803332 4.174732 8.524725 5.056571 47 H 2.704803 4.535475 4.423318 9.433483 5.598521 48 H 3.435123 5.728342 5.399934 10.195360 6.506728 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402566 0.000000 24 C 2.791478 2.429043 1.401639 0.000000 25 C 2.417299 2.791872 2.411677 1.386694 0.000000 26 C 7.973411 9.007117 8.960873 7.861625 6.659911 27 C 8.638491 9.534794 9.287754 8.077553 7.006642 28 C 10.024848 10.919640 10.648101 9.417692 8.373295 29 C 10.785949 11.781834 11.637548 10.461408 9.333813 30 C 10.268229 11.366960 11.386295 10.302772 9.082795 31 C 8.911410 10.036338 10.117494 9.084610 7.830167 32 H 7.767693 8.191920 7.915997 7.171522 6.691986 33 H 8.995959 9.946076 9.995638 9.097696 8.054884 34 H 5.045410 5.933040 5.779365 4.671357 3.485360 35 H 6.797187 8.063802 8.385254 7.525299 6.151675 36 H 2.940105 4.261144 5.278227 5.287669 4.288200 37 H 1.085653 2.136136 3.391481 3.876860 3.405032 38 H 2.150538 1.085187 2.157845 3.410458 3.877004 39 H 3.876698 3.410803 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397002 2.146092 1.084714 41 H 8.189334 8.969385 8.590505 7.329267 6.361923 42 H 11.864821 12.848412 12.675018 11.479326 10.375039 43 H 11.000166 12.151758 12.254360 11.216344 9.962923 44 H 7.014316 8.168966 8.489959 7.729633 6.501258 45 H 5.329194 6.429433 6.741145 6.042335 4.859186 46 H 6.421042 7.399532 7.261994 6.094416 4.867326 47 H 6.813258 7.961405 8.092925 7.109180 5.798064 48 H 7.821605 8.914096 8.894056 7.769103 6.492652 26 27 28 29 30 26 C 0.000000 27 C 1.394593 0.000000 28 C 2.409393 1.387716 0.000000 29 C 2.826187 2.430997 1.388063 0.000000 30 C 2.444550 2.789294 2.386485 1.391844 0.000000 31 C 1.396492 2.382968 2.727881 2.397248 1.386328 32 H 5.540052 5.452116 6.246946 7.041481 7.110362 33 H 3.005204 3.443718 3.813031 3.827484 3.426481 34 H 3.193452 3.610612 4.997681 5.877926 5.633161 35 H 2.759195 4.045884 5.007394 5.058984 4.098776 36 H 7.272049 8.294675 9.590876 10.017187 9.193738 37 H 8.274106 9.080805 10.453593 11.100083 10.457526 38 H 9.982499 10.553356 11.938910 12.772117 12.312977 39 H 8.089964 8.120100 9.405271 10.541978 10.525811 40 H 5.850251 6.084854 7.429929 8.437568 8.275449 41 H 2.146344 1.082970 2.150101 3.407603 3.872169 42 H 3.910610 3.407237 2.148918 1.084652 2.166024 43 H 3.412563 3.873736 3.384926 2.166173 1.084981 44 H 2.727336 3.960863 4.888610 4.939352 4.013465 45 H 3.452643 4.466922 5.684705 6.104936 5.407935 46 H 3.330322 3.687846 4.792090 5.498176 5.264232 47 H 4.011802 4.751974 5.685664 6.010013 5.441912 48 H 2.666242 3.208429 3.971896 4.291529 3.895811 31 32 33 34 35 31 C 0.000000 32 H 6.410392 0.000000 33 H 2.984220 4.160381 0.000000 34 H 4.430065 4.909296 4.875685 0.000000 35 H 2.818655 7.099812 4.744399 3.494973 0.000000 36 H 7.823389 8.663060 8.502244 5.195317 5.216846 37 H 9.077583 8.229607 9.178501 5.573969 6.813078 38 H 10.967988 8.938050 10.786121 6.955094 8.937256 39 H 9.385642 7.226613 9.370356 4.968757 8.062653 40 H 7.080466 6.352884 7.471953 2.715970 5.603380 41 H 3.370852 5.078020 4.009103 3.171218 4.529678 42 H 3.392098 7.805720 4.589858 6.932834 6.068855 43 H 2.137198 7.919134 3.974516 6.554143 4.569029 44 H 2.784317 5.161058 2.708202 3.634633 2.580664 45 H 4.090867 4.597304 3.803145 2.545206 3.048400 46 H 4.263317 7.282290 6.129570 2.637094 3.063333 47 H 4.439153 8.512242 6.751789 3.889867 2.521353 48 H 3.086534 7.768241 5.615636 3.735128 2.482934 36 37 38 39 40 36 H 0.000000 37 H 2.326113 0.000000 38 H 4.728574 2.464889 0.000000 39 H 6.301713 4.962035 4.304054 0.000000 40 H 4.754044 4.300012 4.961698 2.480044 0.000000 41 H 8.193640 8.743154 10.008934 7.269821 5.398224 42 H 11.085450 12.184641 13.843015 11.518055 9.459382 43 H 9.705014 11.105812 13.066802 11.491562 9.196141 44 H 5.978348 7.015961 8.970803 8.255512 6.074844 45 H 4.762094 5.419487 7.242076 6.628804 4.570200 46 H 5.819558 6.867198 8.431478 6.313951 3.971806 47 H 5.435341 7.015073 8.902822 7.514501 5.115481 48 H 6.733432 8.114328 9.911773 8.023819 5.638277 41 42 43 44 45 41 H 0.000000 42 H 4.292845 0.000000 43 H 4.956667 2.525539 0.000000 44 H 4.448025 5.935255 4.493572 0.000000 45 H 4.541764 7.160233 6.059351 1.774412 0.000000 46 H 3.525912 6.463379 6.099656 4.760780 4.392731 47 H 4.919664 6.934764 6.023524 4.926481 4.839245 48 H 3.562684 5.197711 4.597273 4.425900 4.740420 46 47 48 46 H 0.000000 47 H 1.776758 0.000000 48 H 1.773167 1.774088 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333914 0.0738607 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307513070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763733604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000045 0.000016 -0.000028 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3531 3320. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2114 318. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001209 -0.000002659 -0.000002131 2 9 -0.000001333 -0.000001093 -0.000000179 3 9 0.000001846 0.000003321 0.000002169 4 8 0.000000333 0.000001070 0.000001312 5 7 -0.000002078 -0.000000343 0.000002107 6 7 -0.000003210 -0.000000009 0.000000494 7 7 -0.000002846 0.000000526 0.000001770 8 7 0.000000354 -0.000000360 -0.000001643 9 7 0.000000232 0.000001705 0.000001709 10 6 -0.000002944 0.000005114 0.000002933 11 6 -0.000002779 0.000002375 0.000001162 12 6 -0.000000317 0.000002497 0.000000754 13 6 -0.000001660 -0.000003182 0.000000070 14 6 0.000002873 0.000002647 -0.000002104 15 6 0.000001992 -0.000002667 -0.000002430 16 6 0.000001577 -0.000003950 -0.000000506 17 6 -0.000000084 -0.000003666 -0.000000962 18 6 -0.000000310 -0.000001081 -0.000001966 19 6 -0.000001172 0.000000980 -0.000000133 20 6 -0.000000957 -0.000000570 -0.000000202 21 6 -0.000000905 -0.000001674 -0.000000266 22 6 -0.000002053 -0.000000300 -0.000000158 23 6 0.000000718 0.000000246 0.000000879 24 6 0.000000439 0.000001047 -0.000000210 25 6 0.000001561 -0.000000047 -0.000000098 26 6 0.000001466 0.000000941 -0.000000008 27 6 0.000000536 0.000001548 0.000001411 28 6 0.000002846 0.000001825 -0.000000680 29 6 0.000001130 0.000001281 0.000001090 30 6 0.000000429 0.000000160 -0.000000371 31 6 0.000001834 -0.000000980 -0.000001691 32 1 -0.000003344 0.000002892 0.000003264 33 1 -0.000002252 0.000000940 0.000001425 34 1 0.000000847 0.000000294 -0.000000115 35 1 0.000000362 -0.000002753 -0.000001371 36 1 -0.000000956 -0.000003519 -0.000002141 37 1 -0.000001578 -0.000002336 -0.000001230 38 1 -0.000001617 -0.000001159 -0.000000397 39 1 0.000001375 0.000001870 0.000001032 40 1 0.000001111 0.000000796 0.000000056 41 1 0.000001905 0.000002214 0.000001016 42 1 0.000001970 0.000001556 0.000000570 43 1 0.000000403 -0.000000588 -0.000000249 44 1 -0.000001798 -0.000001394 -0.000000073 45 1 -0.000001966 -0.000001128 -0.000000275 46 1 0.000003108 -0.000000267 -0.000000780 47 1 0.000003095 -0.000001597 -0.000001834 48 1 0.000003023 -0.000000522 -0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005114 RMS 0.000001729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002112 RMS 0.000000357 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= -4.63D-10 DEPred=-4.96D-10 R= 9.33D-01 Trust test= 9.33D-01 RLast= 2.41D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00258 0.00330 0.00371 0.00383 0.00842 Eigenvalues --- 0.00995 0.01204 0.01316 0.01636 0.01681 Eigenvalues --- 0.01804 0.01880 0.02046 0.02064 0.02086 Eigenvalues --- 0.02125 0.02137 0.02169 0.02170 0.02178 Eigenvalues --- 0.02188 0.02199 0.02204 0.02212 0.02217 Eigenvalues --- 0.02227 0.02241 0.02244 0.02263 0.02365 Eigenvalues --- 0.02429 0.02499 0.02576 0.03218 0.04020 Eigenvalues --- 0.04569 0.04847 0.05080 0.05453 0.05532 Eigenvalues --- 0.05647 0.05670 0.05985 0.06187 0.06972 Eigenvalues --- 0.07229 0.08297 0.08827 0.09655 0.12532 Eigenvalues --- 0.14718 0.15513 0.15876 0.15985 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16017 Eigenvalues --- 0.16023 0.16080 0.16142 0.16379 0.18235 Eigenvalues --- 0.19190 0.19864 0.21140 0.22035 0.22437 Eigenvalues --- 0.22760 0.22963 0.23300 0.23459 0.23707 Eigenvalues --- 0.24116 0.24657 0.24790 0.24917 0.24983 Eigenvalues --- 0.25013 0.25057 0.25490 0.25823 0.25920 Eigenvalues --- 0.26578 0.28585 0.29157 0.30390 0.30760 Eigenvalues --- 0.31139 0.33248 0.34072 0.34439 0.34490 Eigenvalues --- 0.34555 0.34624 0.34763 0.35006 0.35294 Eigenvalues --- 0.35361 0.35378 0.35392 0.35433 0.35438 Eigenvalues --- 0.35651 0.35908 0.35919 0.36086 0.36643 Eigenvalues --- 0.40253 0.40986 0.41663 0.41704 0.42318 Eigenvalues --- 0.42989 0.43652 0.45366 0.46153 0.46517 Eigenvalues --- 0.46599 0.46924 0.47003 0.47108 0.47417 Eigenvalues --- 0.47724 0.47850 0.48421 0.50659 0.51307 Eigenvalues --- 0.52444 0.53585 0.54065 0.56314 0.59688 Eigenvalues --- 0.64279 0.65897 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=-1.16145208D-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= 2.58174881D-03 Quartic linear search produced a step of -0.13791. Iteration 1 RMS(Cart)= 0.00001965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28275 0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24255 0.00000 -0.00000 0.00000 0.00000 3.24256 R3 2.56447 0.00000 -0.00000 0.00000 0.00000 2.56447 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 -0.00000 0.00000 -0.00000 -0.00000 1.84605 R7 2.54907 -0.00000 -0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 -0.00000 -0.00000 -0.00000 -0.00000 2.72206 R10 2.49694 0.00000 -0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 -0.00000 -0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 -0.00000 -0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 -0.00000 0.00000 2.60019 R15 2.19757 0.00000 -0.00000 0.00000 0.00000 2.19757 R16 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R17 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R18 2.93749 0.00000 -0.00000 0.00000 0.00000 2.93750 R19 2.06154 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95415 -0.00000 0.00000 -0.00001 -0.00001 2.95414 R22 2.87279 0.00000 -0.00000 0.00000 0.00000 2.87280 R23 2.89682 0.00000 -0.00000 0.00000 0.00000 2.89682 R24 2.83773 0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 0.00000 -0.00000 0.00000 0.00000 2.06397 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04265 0.00000 0.00000 0.00000 0.00000 2.04266 R31 2.77220 -0.00000 -0.00000 -0.00000 -0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 0.00000 -0.00000 0.00000 0.00000 2.65011 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 -0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64871 0.00000 -0.00000 0.00000 0.00000 2.64872 R40 2.62047 -0.00000 -0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 0.00000 -0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 -0.00000 -0.00000 -0.00000 -0.00000 2.63899 R45 2.62240 0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R47 2.62306 0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 -0.00000 -0.00000 0.00000 0.00000 2.63020 R49 2.04969 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 -0.00000 -0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 -0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25572 -0.00000 -0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78401 0.00000 -0.00000 0.00000 0.00000 1.78401 A8 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 -0.00000 -0.00000 -0.00000 -0.00000 2.12078 A11 2.14979 0.00000 -0.00000 0.00000 0.00000 2.14980 A12 1.92779 -0.00000 -0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 0.00000 -0.00000 0.00000 0.00000 2.14376 A14 2.21162 0.00000 0.00000 -0.00000 0.00000 2.21162 A15 1.94228 -0.00000 -0.00000 -0.00000 -0.00000 1.94228 A16 1.90727 0.00000 -0.00000 0.00000 0.00000 1.90727 A17 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 0.00000 -0.00000 0.00000 0.00000 1.93284 A19 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 -0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A22 1.92993 -0.00000 0.00000 0.00000 0.00000 1.92993 A23 1.87128 0.00000 -0.00000 -0.00000 -0.00000 1.87128 A24 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A25 1.90100 -0.00000 -0.00000 -0.00000 -0.00000 1.90100 A26 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A27 1.93817 0.00000 -0.00000 0.00000 0.00000 1.93818 A28 1.91453 -0.00000 0.00000 0.00000 0.00000 1.91453 A29 1.88999 0.00000 -0.00000 0.00000 0.00000 1.88999 A30 1.91478 -0.00000 0.00000 -0.00001 -0.00001 1.91477 A31 1.91048 -0.00000 -0.00000 -0.00000 -0.00000 1.91048 A32 1.89523 0.00000 -0.00000 0.00000 -0.00000 1.89523 A33 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A34 1.93110 -0.00000 0.00000 -0.00000 -0.00000 1.93110 A35 1.92769 -0.00000 -0.00000 -0.00000 -0.00000 1.92769 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89307 0.00000 0.00000 0.00000 0.00000 1.89307 A38 1.89331 0.00000 -0.00000 0.00000 0.00000 1.89331 A39 1.98143 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1.03922 D46 -3.12449 -0.00000 0.00000 -0.00001 -0.00001 -3.12450 D47 -1.05886 0.00000 0.00000 -0.00001 -0.00001 -1.05887 D48 -0.04024 0.00000 -0.00000 0.00001 0.00001 -0.04023 D49 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D50 2.03535 0.00000 -0.00000 0.00001 0.00001 2.03536 D51 -1.06390 -0.00000 -0.00000 0.00000 -0.00000 -1.06390 D52 -2.14551 0.00000 -0.00000 0.00001 0.00001 -2.14550 D53 1.03842 0.00000 -0.00000 0.00000 -0.00000 1.03842 D54 1.00259 -0.00000 0.00000 0.00000 0.00000 1.00259 D55 3.10042 -0.00000 0.00000 -0.00000 0.00000 3.10042 D56 -1.08612 -0.00000 0.00000 0.00000 0.00000 -1.08612 D57 -1.11673 0.00000 -0.00000 0.00000 0.00000 -1.11673 D58 0.98110 0.00000 -0.00000 -0.00000 -0.00000 0.98109 D59 3.07774 0.00000 -0.00000 0.00000 0.00000 3.07774 D60 3.08847 0.00000 0.00000 0.00001 0.00001 3.08847 D61 -1.09689 0.00000 0.00000 0.00000 0.00001 -1.09688 D62 0.99976 0.00000 0.00000 0.00001 0.00001 0.99977 D63 2.33744 0.00000 -0.00000 0.00002 0.00001 2.33745 D64 -0.80396 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0.00000 0.00000 0.00002 D83 0.00878 0.00000 -0.00000 0.00000 0.00000 0.00878 D84 -3.14024 0.00000 -0.00000 0.00000 0.00000 -3.14024 D85 0.00691 0.00000 -0.00000 0.00000 0.00000 0.00691 D86 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D87 -3.11351 -0.00000 -0.00000 0.00000 -0.00000 -3.11351 D88 0.01761 0.00000 -0.00000 0.00000 -0.00000 0.01761 D89 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D90 0.00190 0.00000 -0.00000 0.00000 0.00000 0.00190 D91 0.00885 0.00000 -0.00000 0.00000 0.00000 0.00885 D92 -3.12929 0.00000 -0.00000 0.00000 0.00000 -3.12929 D93 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D94 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D95 -0.00526 -0.00000 0.00000 -0.00000 -0.00000 -0.00526 D96 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D97 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D98 -3.13426 0.00000 0.00000 0.00000 0.00000 -3.13426 D99 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D100 0.00437 0.00000 0.00000 0.00000 0.00000 0.00437 D101 -3.10116 -0.00000 0.00000 -0.00001 -0.00001 -3.10117 D102 0.03028 -0.00000 0.00000 -0.00001 -0.00001 0.03027 D103 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D104 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D105 -0.03108 0.00000 -0.00000 0.00001 0.00001 -0.03107 D106 3.09918 0.00000 -0.00000 0.00001 0.00001 3.09919 D107 -3.13154 0.00000 -0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D110 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D111 0.00904 -0.00000 -0.00000 -0.00000 -0.00000 0.00904 D112 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D113 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D114 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D115 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D116 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D117 0.00033 0.00000 0.00000 -0.00000 0.00000 0.00033 D118 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D119 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D120 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D121 3.13145 -0.00000 -0.00000 -0.00000 -0.00000 3.13145 D122 0.00101 0.00000 -0.00000 0.00000 0.00000 0.00101 D123 -0.00960 -0.00000 -0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 -0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.511452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996045 7.975354 6.694654 2 9 0 -2.036657 10.788280 2.824823 3 9 0 2.442086 9.510211 0.036103 4 8 0 1.048087 8.396544 4.482549 5 7 0 1.087743 11.140166 5.107584 6 7 0 2.084961 10.850261 5.968437 7 7 0 2.744849 12.432014 4.489434 8 7 0 -0.526548 7.362012 6.472479 9 7 0 3.815097 4.284380 11.924583 10 6 0 3.051684 11.652127 5.558115 11 6 0 1.500548 12.074873 4.231084 12 6 0 -0.147767 10.400165 5.136146 13 6 0 -0.088382 9.166230 4.192634 14 6 0 -1.387545 8.313684 4.363320 15 6 0 -1.368871 7.090662 3.439335 16 6 0 -1.516098 7.867548 5.791406 17 6 0 -2.201070 7.295114 8.054637 18 6 0 -0.886219 7.038904 7.760697 19 6 0 3.019070 4.755559 11.219835 20 6 0 0.114869 6.460427 8.663596 21 6 0 -0.087505 6.430217 10.051247 22 6 0 0.859743 5.869557 10.893226 23 6 0 2.038459 5.333155 10.354622 24 6 0 2.256441 5.367131 8.970453 25 6 0 1.300052 5.926964 8.136891 26 6 0 0.049260 9.649101 2.757728 27 6 0 1.190352 9.339216 2.018291 28 6 0 1.331650 9.823194 0.725403 29 6 0 0.367994 10.620000 0.122752 30 6 0 -0.775746 10.936131 0.850179 31 6 0 -0.914298 10.450028 2.141075 32 1 0 4.012284 11.679151 6.054006 33 1 0 0.868811 12.458153 3.442394 34 1 0 0.877233 7.968549 5.343911 35 1 0 -2.246358 8.943792 4.116347 36 1 0 -2.738782 7.101258 8.972073 37 1 0 -0.984146 6.866140 10.480954 38 1 0 0.700687 5.851222 11.966536 39 1 0 3.170930 4.952827 8.558359 40 1 0 1.460684 5.949674 7.064377 41 1 0 1.965607 8.728221 2.463812 42 1 0 0.514316 10.982073 -0.889159 43 1 0 -1.561646 11.555060 0.430094 44 1 0 -0.969817 11.060786 4.857016 45 1 0 -0.293876 10.073092 6.167015 46 1 0 -0.484281 6.483155 3.642687 47 1 0 -2.260360 6.477200 3.593923 48 1 0 -1.340835 7.403457 2.392294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879402 0.000000 3 F 8.733003 5.428587 0.000000 4 O 4.628802 4.240767 4.791072 0.000000 5 N 5.404826 3.885447 5.496445 2.814196 0.000000 6 N 5.882950 5.184003 6.092278 3.050196 1.348909 7 N 7.594911 5.323119 5.334862 4.377678 2.190201 8 N 2.554205 5.227345 7.406381 2.740357 4.329356 9 N 9.347038 12.623366 13.058730 8.941483 10.045484 10 C 7.168361 5.840234 5.954160 3.971153 2.078977 11 C 6.564646 4.018048 5.006180 3.714574 1.346231 12 C 4.052326 3.010108 5.788764 2.423169 1.440452 13 C 4.016565 2.880577 4.878354 1.402865 2.473222 14 C 2.852517 2.985288 5.901064 2.439956 3.830141 15 C 3.745327 3.807353 5.653282 2.938590 5.021602 16 C 1.737159 4.195506 7.175588 2.927112 4.237644 17 C 1.715886 6.291279 9.526932 4.952775 5.855411 18 C 2.542588 6.304298 8.766660 4.041161 5.268385 19 C 8.186938 11.507837 12.166161 7.907753 9.047256 20 C 3.981146 7.579620 9.441968 4.701127 5.957488 21 C 4.702528 8.661010 10.779068 6.013851 6.928537 22 C 6.076964 9.883425 11.560073 6.893324 7.829748 23 C 6.761865 10.151986 11.139234 6.696747 7.883948 24 C 6.290525 9.251395 9.849984 5.547860 7.043830 25 C 4.973168 7.936251 8.931219 4.417751 6.033179 26 C 5.251161 2.377663 3.626589 2.354052 2.970445 27 C 6.422959 3.628205 2.350563 2.642241 3.577385 28 C 7.601013 4.084660 1.343935 4.028881 4.582293 29 C 7.842245 3.621030 2.353932 4.941064 5.063315 30 C 6.917645 2.347547 3.612534 4.792701 4.651851 31 C 5.585048 1.357061 4.071790 3.681067 3.644809 32 H 7.952686 6.914546 6.586727 4.693766 3.120762 33 H 6.753501 3.407582 4.771621 4.196514 2.134919 34 H 4.102053 4.773619 5.744415 0.976890 3.187368 35 H 2.854395 2.261447 6.241051 3.359606 4.113737 36 H 2.452930 7.202484 10.606413 6.014479 6.774167 37 H 4.428788 8.666446 11.305976 6.515594 7.171689 38 H 6.780156 10.744231 12.599838 7.912611 8.669946 39 H 7.116224 9.697675 9.691739 5.742637 7.384489 40 H 4.909430 7.322384 7.939598 3.580956 5.559616 41 H 6.563903 4.515782 2.594670 2.242131 3.684786 42 H 8.881284 4.509843 2.595916 5.985409 6.026170 43 H 7.356392 2.558968 4.512926 5.762753 5.391690 44 H 4.123397 2.311323 6.106272 3.363086 2.074280 45 H 3.461303 3.836538 6.737240 2.729304 2.042036 46 H 4.224940 4.648964 5.543838 2.591250 5.128833 47 H 3.521396 4.384856 6.631006 3.926750 5.936684 48 H 4.645114 3.482568 4.929558 3.326009 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263812 0.000000 8 N 4.386561 6.351333 0.000000 9 N 9.032157 11.082004 7.618867 0.000000 10 C 1.321327 1.358106 5.660820 9.767211 0.000000 11 C 2.204452 1.320068 5.598574 11.191017 2.084646 12 C 2.424947 3.593588 3.340604 9.959418 3.461495 13 C 3.273050 4.333662 2.940219 9.942468 4.231339 14 C 4.590090 5.835514 2.468916 10.023746 5.681504 15 C 5.697359 6.823154 3.159605 10.331902 6.696080 16 C 4.679268 6.378491 1.303317 8.881250 5.936505 17 C 5.946543 7.972486 2.304717 7.761139 7.266884 18 C 5.154275 7.278149 1.375960 6.857677 6.452927 19 C 8.099082 10.212808 6.473205 1.162902 8.922935 20 C 5.515052 7.745984 2.454641 5.390817 6.724778 21 C 6.397323 8.658958 3.724054 4.831595 7.570408 22 C 7.110705 9.360984 4.867466 3.508647 8.167381 23 C 7.048351 9.235433 5.076076 2.592519 7.997656 24 C 6.253497 8.380373 4.238449 3.511217 7.195668 25 C 5.436647 7.596516 2.857638 4.834268 6.518879 26 C 3.986918 4.243773 4.400194 11.269117 4.568241 27 C 4.322874 4.253047 5.166902 11.426954 4.620008 28 C 5.395530 4.792807 6.522208 12.738431 5.445973 29 C 6.096968 5.291573 7.192616 13.831335 6.149036 30 C 5.864093 5.279814 6.666835 13.709999 6.109545 31 C 4.878980 4.778328 5.333597 12.493976 5.371240 32 H 2.099750 2.149669 6.278041 9.443792 1.081383 33 H 3.231908 2.148603 6.090902 12.142434 3.144978 34 H 3.186362 4.913312 1.900567 8.093788 4.282856 35 H 5.081849 6.100740 3.318303 10.927942 6.122337 36 H 6.807742 8.864604 3.348124 7.720457 8.117573 37 H 6.756882 8.987918 4.064868 5.637578 7.964165 38 H 7.929931 10.168209 5.828658 3.486590 8.957987 39 H 6.531979 8.525018 4.881230 3.491882 7.341410 40 H 5.060293 7.092259 2.508811 5.651378 6.108852 41 H 4.098743 4.292836 4.913937 10.614826 4.393575 42 H 7.036399 6.000572 8.269338 14.830584 6.960930 43 H 6.668413 5.982742 7.427214 14.625165 6.898467 44 H 3.257491 3.976698 4.060436 10.897963 4.124765 45 H 2.510436 4.196742 2.738138 9.140155 3.749250 46 H 5.575099 6.821523 2.963427 9.586922 6.549059 47 H 6.606345 7.830317 3.474922 10.541325 7.671749 48 H 6.033684 6.810081 4.160853 11.277270 6.882430 11 12 13 14 15 11 C 0.000000 12 C 2.518080 0.000000 13 C 3.314570 1.554457 0.000000 14 C 4.743955 2.547099 1.563264 0.000000 15 C 5.805410 3.914469 2.552468 1.532932 0.000000 16 C 5.407064 2.952261 2.506197 1.501663 2.481424 17 C 7.153156 4.730221 4.783262 3.914732 4.694184 18 C 6.596651 4.328008 4.230028 3.663135 4.348540 19 C 10.233323 8.882663 8.859562 8.893273 9.232709 20 C 7.286239 5.294660 5.229932 4.917742 5.467320 21 C 8.261861 6.318413 6.465997 6.131073 6.767235 22 C 9.126923 7.394962 7.527612 7.325553 7.875171 23 C 9.123477 7.595174 7.562144 7.517762 7.906954 24 C 8.247836 6.768572 6.539030 6.571642 6.834231 25 C 7.286447 5.577650 5.289401 5.211473 5.526697 26 C 3.187692 2.501957 1.520218 2.534891 3.003546 27 C 3.532208 3.554883 2.528409 3.632689 3.691203 28 C 4.169937 4.687880 3.803916 4.786134 4.703719 29 C 4.503079 5.044646 4.345764 5.136481 5.145158 30 C 4.231875 4.364760 3.844089 4.426476 4.673666 31 C 3.583258 3.092007 2.557179 3.118702 3.630076 32 H 3.128651 4.447953 5.157028 6.583535 7.539732 33 H 1.080752 2.852637 3.509392 4.807897 5.815254 34 H 4.299860 2.646988 1.921534 2.491966 3.072959 35 H 4.884274 2.750472 2.170750 1.093431 2.159263 36 H 8.073768 5.684231 5.842240 4.953424 5.699820 37 H 8.506790 6.461876 6.755426 6.299489 7.055694 38 H 9.960464 8.250272 8.487961 8.260347 8.861853 39 H 8.499354 7.238700 6.887339 7.047936 7.168301 40 H 6.748867 5.109996 4.581785 4.582211 4.738055 41 H 3.813084 3.795143 2.720211 3.876029 3.840831 42 H 5.327640 6.089438 5.430022 6.190792 6.117624 43 H 4.908642 5.047748 4.694009 5.099716 5.387350 44 H 2.742784 1.090917 2.192640 2.822198 4.234495 45 H 3.312841 1.091337 2.182386 2.746806 4.182193 46 H 5.962639 4.205547 2.767322 2.164725 1.092207 47 H 6.773798 4.714992 3.508109 2.174040 1.093154 48 H 5.768599 4.234666 2.813758 2.171553 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.432916 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611934 5.694785 0.000000 20 C 3.590197 2.535963 1.466984 4.227920 0.000000 21 C 4.717313 3.033423 2.501013 3.717645 1.402656 22 C 5.972031 4.411165 3.772068 2.451603 2.423884 23 C 6.315137 5.206997 4.265181 1.429618 2.798304 24 C 5.530866 4.942190 3.759608 2.452619 2.424002 25 C 4.147031 3.759848 2.481474 3.719107 1.402376 26 C 3.850646 6.217916 5.719960 10.216348 6.712021 27 C 4.871044 7.219250 6.525244 10.441386 7.321487 28 C 6.131770 8.519916 7.884578 11.775458 8.706530 29 C 6.577190 8.976066 8.528511 12.828294 9.503270 30 C 5.863450 8.197120 7.934472 12.654243 9.048459 31 C 4.511794 6.824916 6.573941 11.415877 7.714881 32 H 6.720140 7.863083 6.959886 8.695309 7.016757 33 H 5.681487 7.573237 7.148155 11.155364 7.987621 34 H 2.436901 4.156621 3.132868 7.031163 3.725043 35 H 2.120708 4.269698 4.331266 9.783944 5.693854 36 H 3.492678 1.080926 2.214341 6.611172 2.940943 37 H 4.824692 2.748079 2.727496 4.585437 2.162228 38 H 6.863814 5.080155 4.649510 2.670756 3.409359 39 H 6.174128 5.882043 4.631246 2.673094 3.409316 40 H 3.762967 4.024831 2.679410 4.595901 2.151647 41 H 4.892433 7.118449 6.248495 9.672629 6.856051 42 H 7.645442 10.047809 9.608854 13.844529 10.576387 43 H 6.507187 8.757263 8.636527 13.551188 9.826319 44 H 3.371688 5.091273 4.961239 9.805742 6.068765 45 H 2.549379 3.862340 3.478072 8.048773 4.410367 46 H 2.756479 4.803326 4.174735 8.524742 5.056582 47 H 2.704796 4.535467 4.423322 9.433502 5.598533 48 H 3.435121 5.728339 5.399937 10.195372 6.506736 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791478 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411677 1.386694 0.000000 26 C 7.973414 9.007117 8.960865 7.861607 6.659893 27 C 8.638494 9.534795 9.287746 8.077535 7.006623 28 C 10.024852 10.919641 10.648093 9.417674 8.373277 29 C 10.785953 11.781835 11.637540 10.461390 9.333796 30 C 10.268232 11.366961 11.386287 10.302756 9.082778 31 C 8.911413 10.036338 10.117486 9.084594 7.830151 32 H 7.767722 8.191944 7.915993 7.171489 6.691956 33 H 8.995970 9.946083 9.995627 9.097667 8.054855 34 H 5.045414 5.933041 5.779358 4.671339 3.485339 35 H 6.797186 8.063800 8.385251 7.525294 6.151670 36 H 2.940099 4.261138 5.278225 5.287670 4.288201 37 H 1.085653 2.136135 3.391481 3.876861 3.405032 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157243 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189338 8.969387 8.590498 7.329249 6.361904 42 H 11.864824 12.848413 12.675010 11.479308 10.375022 43 H 11.000168 12.151757 12.254351 11.216327 9.962906 44 H 7.014320 8.168965 8.489944 7.729607 6.501232 45 H 5.329201 6.429433 6.741130 6.042305 4.859155 46 H 6.421049 7.399542 7.262009 6.094437 4.867346 47 H 6.813262 7.961413 8.092943 7.109207 5.798090 48 H 7.821611 8.914103 8.894068 7.769118 6.492666 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387717 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444550 2.789294 2.386485 1.391844 0.000000 31 C 1.396492 2.382967 2.727880 2.397247 1.386328 32 H 5.540046 5.452118 6.246950 7.041478 7.110353 33 H 3.005196 3.443723 3.813039 3.827485 3.426471 34 H 3.193451 3.610612 4.997681 5.877926 5.633161 35 H 2.759196 4.045883 5.007393 5.058983 4.098776 36 H 7.272053 8.294675 9.590876 10.017189 9.193743 37 H 8.274117 9.080816 10.453605 11.100094 10.457537 38 H 9.982504 10.553363 11.938918 12.772124 12.312983 39 H 8.089940 8.120073 9.405245 10.541953 10.525788 40 H 5.850222 6.084822 7.429899 8.437540 8.275423 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148917 1.084652 2.166025 43 H 3.412562 3.873736 3.384927 2.166174 1.084981 44 H 2.727339 3.960870 4.888620 4.939360 4.013470 45 H 3.452644 4.466925 5.684709 6.104940 5.407937 46 H 3.330319 3.687837 4.792078 5.498164 5.264223 47 H 4.011798 4.751964 5.685650 6.009998 5.441900 48 H 2.666238 3.208418 3.971880 4.291511 3.895796 31 32 33 34 35 31 C 0.000000 32 H 6.410381 0.000000 33 H 2.984205 4.160382 0.000000 34 H 4.430065 4.909312 4.875692 0.000000 35 H 2.818657 7.099810 4.744388 3.494972 0.000000 36 H 7.823396 8.663088 8.502258 5.195317 5.216846 37 H 9.077594 8.229657 9.178528 5.573980 6.813078 38 H 10.967994 8.938090 10.786139 6.955100 8.937255 39 H 9.385619 7.226555 9.370313 4.968733 8.062647 40 H 7.080440 6.352827 7.471905 2.715930 5.603372 41 H 3.370851 5.078027 4.009112 3.171218 4.529679 42 H 3.392098 7.805717 4.589861 6.932834 6.068854 43 H 2.137197 7.919121 3.974501 6.554143 4.569027 44 H 2.784321 5.161054 2.708198 3.634637 2.580661 45 H 4.090868 4.597304 3.803145 2.545210 3.048400 46 H 4.263312 7.282302 6.129565 2.637096 3.063332 47 H 4.439145 8.512248 6.751775 3.889868 2.521349 48 H 3.086526 7.768241 5.615621 3.735130 2.482934 36 37 38 39 40 36 H 0.000000 37 H 2.326102 0.000000 38 H 4.728567 2.464889 0.000000 39 H 6.301714 4.962035 4.304055 0.000000 40 H 4.754046 4.300012 4.961698 2.480046 0.000000 41 H 8.193640 8.743166 10.008941 7.269794 5.398191 42 H 11.085452 12.184652 13.843022 11.518029 9.459354 43 H 9.705019 11.105821 13.066806 11.491538 9.196116 44 H 5.978360 7.015978 8.970810 8.255476 6.074804 45 H 4.762111 5.419509 7.242084 6.628764 4.570154 46 H 5.819551 6.867200 8.431486 6.313977 3.971832 47 H 5.435331 7.015069 8.902825 7.514536 5.115516 48 H 6.733429 8.114330 9.911779 8.023837 5.638294 41 42 43 44 45 41 H 0.000000 42 H 4.292844 0.000000 43 H 4.956667 2.525542 0.000000 44 H 4.448033 5.935264 4.493574 0.000000 45 H 4.541767 7.160238 6.059351 1.774411 0.000000 46 H 3.525906 6.463365 6.099647 4.760782 4.392736 47 H 4.919659 6.934748 6.023510 4.926476 4.839246 48 H 3.562678 5.197693 4.597260 4.425897 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773167 1.774089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333912 0.0738608 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3312806756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2769026777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000001 -0.000009 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 3286. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2248 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1324 702. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000632 -0.000003062 -0.000002312 2 9 -0.000000942 -0.000001337 -0.000000615 3 9 0.000002064 0.000003234 0.000001867 4 8 0.000000723 0.000001355 0.000000260 5 7 -0.000002389 -0.000000197 0.000001861 6 7 -0.000002952 0.000001347 0.000000975 7 7 -0.000002660 0.000001894 0.000002707 8 7 0.000000122 -0.000000885 -0.000001169 9 7 -0.000000062 0.000001604 0.000001392 10 6 -0.000002445 0.000003406 0.000002292 11 6 -0.000002387 0.000001686 0.000001277 12 6 -0.000000955 0.000000813 0.000000340 13 6 -0.000000373 -0.000001430 -0.000000011 14 6 0.000001523 0.000000047 -0.000001648 15 6 0.000002374 -0.000001956 -0.000001862 16 6 0.000000817 -0.000001972 -0.000000922 17 6 -0.000000216 -0.000003097 -0.000001622 18 6 -0.000000216 -0.000001508 -0.000001110 19 6 -0.000000702 0.000001243 0.000000427 20 6 -0.000000443 -0.000000830 -0.000000427 21 6 -0.000000960 -0.000001540 -0.000000543 22 6 -0.000001245 -0.000000622 -0.000000228 23 6 0.000000124 0.000000320 0.000000517 24 6 0.000000564 0.000000946 0.000000255 25 6 0.000001144 0.000000087 0.000000051 26 6 0.000000962 0.000000405 0.000000078 27 6 0.000001043 0.000001609 0.000000963 28 6 0.000002475 0.000001955 0.000000278 29 6 0.000001320 0.000001204 0.000000807 30 6 0.000000565 0.000000184 -0.000000388 31 6 0.000001131 -0.000000636 -0.000000931 32 1 -0.000003324 0.000003074 0.000003089 33 1 -0.000002379 0.000000915 0.000001231 34 1 0.000000488 0.000000367 0.000000636 35 1 0.000000359 -0.000002365 -0.000001391 36 1 -0.000000903 -0.000003587 -0.000002290 37 1 -0.000001647 -0.000002309 -0.000001188 38 1 -0.000001661 -0.000001134 -0.000000405 39 1 0.000001274 0.000001850 0.000000996 40 1 0.000001243 0.000000635 0.000000111 41 1 0.000001757 0.000002190 0.000001035 42 1 0.000001846 0.000001586 0.000000626 43 1 0.000000406 -0.000000559 -0.000000435 44 1 -0.000001988 -0.000001285 -0.000000180 45 1 -0.000001832 -0.000000936 -0.000000173 46 1 0.000002955 -0.000000250 -0.000000965 47 1 0.000003067 -0.000001751 -0.000002029 48 1 0.000002966 -0.000000708 -0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003587 RMS 0.000001547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000695 RMS 0.000000155 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 DE= -1.14D-10 DEPred=-9.51D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 7.34D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00302 0.00334 0.00383 0.00838 Eigenvalues --- 0.01002 0.01198 0.01329 0.01629 0.01678 Eigenvalues --- 0.01803 0.01880 0.02038 0.02065 0.02104 Eigenvalues --- 0.02125 0.02138 0.02169 0.02171 0.02174 Eigenvalues --- 0.02188 0.02199 0.02204 0.02212 0.02217 Eigenvalues --- 0.02228 0.02241 0.02244 0.02268 0.02386 Eigenvalues --- 0.02430 0.02499 0.02581 0.03218 0.04052 Eigenvalues --- 0.04558 0.04860 0.05063 0.05443 0.05517 Eigenvalues --- 0.05633 0.05647 0.05957 0.06194 0.06963 Eigenvalues --- 0.07312 0.08298 0.08920 0.09597 0.12519 Eigenvalues --- 0.14720 0.15492 0.15854 0.15981 0.15997 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16023 0.16045 0.16100 0.16362 0.18115 Eigenvalues --- 0.19223 0.19826 0.21149 0.22038 0.22401 Eigenvalues --- 0.22728 0.22979 0.23286 0.23524 0.23806 Eigenvalues --- 0.24296 0.24563 0.24750 0.24925 0.24943 Eigenvalues --- 0.25008 0.25015 0.25486 0.25845 0.25944 Eigenvalues --- 0.26607 0.28214 0.29178 0.30392 0.30664 Eigenvalues --- 0.30791 0.33049 0.33885 0.34434 0.34494 Eigenvalues --- 0.34557 0.34629 0.34744 0.35006 0.35292 Eigenvalues --- 0.35360 0.35381 0.35392 0.35434 0.35438 Eigenvalues --- 0.35650 0.35899 0.35923 0.36127 0.36723 Eigenvalues --- 0.40000 0.41031 0.41360 0.41745 0.42318 Eigenvalues --- 0.42962 0.43588 0.45366 0.46062 0.46380 Eigenvalues --- 0.46522 0.46838 0.46994 0.47110 0.47425 Eigenvalues --- 0.47763 0.47847 0.48387 0.50606 0.51646 Eigenvalues --- 0.52446 0.53938 0.54061 0.56485 0.59663 Eigenvalues --- 0.64376 0.66160 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.08003078D-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= 2.63746658D-03 Quartic linear search produced a step of 0.10482. Iteration 1 RMS(Cart)= 0.00004626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 0.00000 0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56447 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 -0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 -0.00000 -0.00000 -0.00000 2.65103 R6 1.84605 0.00000 -0.00000 0.00000 0.00000 1.84606 R7 2.54907 -0.00000 -0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 -0.00000 -0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 -0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 0.00000 -0.00000 0.00000 0.00000 2.49457 R13 2.46291 -0.00000 -0.00000 0.00000 0.00000 2.46291 R14 2.60019 0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 0.00000 -0.00000 0.00000 0.00000 2.04233 R18 2.93750 0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 -0.00000 -0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 -0.00000 -0.00000 0.00000 -0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 -0.00000 -0.00000 -0.00000 -0.00000 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 -0.00000 0.00000 0.00000 2.77220 R32 2.70159 -0.00000 -0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 -0.00000 -0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 0.00000 -0.00000 0.00000 0.00000 2.05159 R37 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 -0.00000 -0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 -0.00000 -0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 -0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 0.00000 -0.00000 0.00000 0.00000 2.63899 R45 2.62241 0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 0.00000 -0.00000 0.00000 0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 0.00000 -0.00000 0.00000 0.00000 2.61978 R51 2.05032 -0.00000 -0.00000 0.00000 0.00000 2.05032 A1 1.56360 -0.00000 -0.00000 0.00000 -0.00000 1.56360 A2 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 -0.00000 -0.00000 0.00000 0.00000 2.25571 A6 1.78470 0.00000 -0.00000 0.00000 0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 0.00000 -0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 -0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 -0.00000 -0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 -0.00000 -0.00000 0.00000 -0.00000 1.92779 A13 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 0.00000 -0.00000 0.00000 0.00000 1.94228 A16 1.90727 0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 0.00000 0.00000 -0.00000 0.00000 1.86244 A18 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A19 1.91830 -0.00000 -0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 0.00000 0.00000 -0.00000 -0.00000 1.89895 A21 1.91881 -0.00000 -0.00000 -0.00000 -0.00000 1.91881 A22 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A23 1.87128 0.00000 -0.00000 0.00000 0.00000 1.87128 A24 1.91228 -0.00000 0.00000 -0.00000 -0.00000 1.91228 A25 1.90100 0.00000 -0.00000 0.00000 0.00000 1.90100 A26 1.93000 0.00000 -0.00000 0.00000 0.00000 1.93000 A27 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A28 1.91453 -0.00000 0.00000 -0.00000 -0.00000 1.91453 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91477 0.00000 -0.00000 0.00000 0.00000 1.91478 A31 1.91048 -0.00000 -0.00000 -0.00000 -0.00000 1.91048 A32 1.89523 0.00000 -0.00000 -0.00000 -0.00000 1.89523 A33 1.91921 -0.00000 -0.00000 0.00000 0.00000 1.91922 A34 1.93110 -0.00000 -0.00000 -0.00000 -0.00000 1.93110 A35 1.92769 -0.00000 -0.00000 -0.00000 -0.00000 1.92769 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89307 0.00000 0.00000 0.00000 0.00000 1.89307 A38 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A39 1.98143 0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.15193 0.00000 -0.00000 0.00000 0.00000 2.15194 A41 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14981 A42 1.92663 -0.00000 -0.00000 -0.00000 -0.00000 1.92663 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24635 -0.00000 0.00000 -0.00000 -0.00000 2.24635 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08340 0.00000 0.00000 0.00000 0.00000 2.08340 A47 2.20931 -0.00000 -0.00000 -0.00000 -0.00000 2.20931 A48 2.11640 0.00000 0.00000 0.00000 0.00000 2.11640 A49 2.08928 -0.00000 -0.00000 -0.00000 -0.00000 2.08928 A50 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A51 2.10733 -0.00000 -0.00000 -0.00000 -0.00000 2.10732 A52 2.09680 0.00000 0.00000 -0.00000 -0.00000 2.09680 A53 2.07886 0.00000 -0.00000 0.00000 0.00000 2.07886 A54 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08960 A55 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A56 2.09039 -0.00000 -0.00000 -0.00000 -0.00000 2.09039 A57 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A58 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A59 2.09515 0.00000 -0.00000 0.00000 0.00000 2.09515 A60 2.08995 -0.00000 -0.00000 -0.00000 -0.00000 2.08995 A61 2.09069 0.00000 -0.00000 -0.00000 -0.00000 2.09069 A62 2.10254 0.00000 0.00000 0.00000 0.00000 2.10254 A63 2.10677 0.00000 -0.00000 -0.00000 -0.00000 2.10677 A64 2.08122 -0.00000 -0.00000 -0.00000 -0.00000 2.08122 A65 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A66 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A67 2.13707 0.00000 -0.00000 0.00000 0.00000 2.13707 A68 2.04640 -0.00000 -0.00000 -0.00000 -0.00000 2.04640 A69 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A70 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A71 2.10267 -0.00000 -0.00000 -0.00000 -0.00000 2.10267 A72 2.07231 -0.00000 -0.00000 0.00000 0.00000 2.07231 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13413 -0.00000 -0.00000 -0.00000 -0.00000 2.13413 A75 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 A76 2.09788 -0.00000 -0.00000 -0.00000 -0.00000 2.09788 A77 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A78 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A79 2.12050 0.00000 0.00000 0.00000 0.00000 2.12051 A80 2.08078 0.00000 -0.00000 -0.00000 -0.00000 2.08078 A81 2.08417 -0.00000 -0.00000 -0.00000 -0.00000 2.08417 A82 2.05378 -0.00000 -0.00000 -0.00000 -0.00000 2.05378 A83 2.14518 0.00000 0.00000 0.00000 0.00000 2.14518 A84 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 A85 3.14356 -0.00000 -0.00000 -0.00000 -0.00000 3.14356 D1 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D2 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D3 0.00790 -0.00000 0.00000 0.00000 0.00000 0.00791 D4 -3.10773 0.00000 -0.00000 0.00000 0.00000 -3.10772 D5 1.24368 -0.00000 0.00000 0.00001 0.00001 1.24369 D6 -0.87013 0.00000 0.00000 0.00001 0.00001 -0.87012 D7 -2.97545 -0.00000 0.00000 0.00001 0.00001 -2.97544 D8 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D9 3.05715 0.00000 0.00000 0.00000 0.00001 3.05715 D10 -0.01219 -0.00000 0.00000 -0.00000 -0.00000 -0.01219 D11 3.13482 -0.00000 0.00000 0.00000 0.00000 3.13482 D12 -3.04893 -0.00000 0.00000 -0.00001 -0.00001 -3.04894 D13 0.09807 -0.00000 -0.00000 -0.00001 -0.00001 0.09807 D14 -1.57456 0.00000 -0.00000 -0.00000 -0.00000 -1.57456 D15 2.56864 0.00000 -0.00000 -0.00000 -0.00000 2.56863 D16 0.51816 -0.00000 -0.00000 -0.00001 -0.00001 0.51816 D17 1.45220 0.00000 -0.00000 0.00001 0.00001 1.45220 D18 -0.68779 0.00000 0.00000 0.00000 0.00000 -0.68779 D19 -2.73827 -0.00000 -0.00000 0.00000 0.00000 -2.73827 D20 -0.00496 -0.00000 -0.00000 0.00000 0.00000 -0.00496 D21 3.12899 0.00000 0.00000 -0.00000 -0.00000 3.12899 D22 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D23 -3.13581 -0.00000 0.00000 -0.00000 -0.00000 -3.13581 D24 0.00837 -0.00000 -0.00000 0.00000 0.00000 0.00837 D25 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D26 -0.00805 -0.00000 0.00000 0.00000 0.00000 -0.00805 D27 3.13335 -0.00000 -0.00000 -0.00001 -0.00001 3.13334 D28 0.01452 0.00000 -0.00000 0.00000 0.00000 0.01452 D29 -3.13905 -0.00000 -0.00000 -0.00000 -0.00000 -3.13905 D30 0.91709 -0.00000 0.00000 0.00000 0.00000 0.91709 D31 3.04145 -0.00000 0.00000 0.00000 0.00000 3.04146 D32 -1.12854 -0.00000 0.00000 0.00000 0.00000 -1.12853 D33 3.04228 0.00000 0.00000 0.00001 0.00001 3.04229 D34 -1.11654 0.00000 0.00000 0.00001 0.00001 -1.11653 D35 0.99666 0.00000 0.00000 0.00001 0.00001 0.99667 D36 -1.14220 -0.00000 0.00000 0.00001 0.00001 -1.14220 D37 0.98216 -0.00000 0.00000 0.00000 0.00001 0.98217 D38 3.09536 -0.00000 0.00000 0.00000 0.00001 3.09536 D39 -1.03072 -0.00000 -0.00000 0.00000 0.00000 -1.03072 D40 1.08875 -0.00000 -0.00000 0.00000 0.00000 1.08875 D41 -3.12881 -0.00000 -0.00000 0.00000 0.00000 -3.12881 D42 3.13479 0.00000 -0.00000 0.00001 0.00001 3.13479 D43 -1.02893 0.00000 -0.00000 0.00001 0.00001 -1.02893 D44 1.03670 0.00000 -0.00000 0.00001 0.00000 1.03670 D45 1.03922 0.00000 -0.00000 0.00001 0.00001 1.03923 D46 -3.12450 0.00000 -0.00000 0.00001 0.00001 -3.12449 D47 -1.05887 -0.00000 -0.00000 0.00001 0.00000 -1.05886 D48 -0.04023 0.00000 0.00000 0.00000 0.00000 -0.04023 D49 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13949 D50 2.03536 -0.00000 0.00000 -0.00000 0.00000 2.03536 D51 -1.06390 -0.00000 -0.00000 -0.00000 -0.00000 -1.06391 D52 -2.14550 -0.00000 0.00000 -0.00000 -0.00000 -2.14550 D53 1.03842 -0.00000 -0.00000 -0.00000 -0.00000 1.03842 D54 1.00259 -0.00000 0.00000 -0.00000 -0.00000 1.00259 D55 3.10042 -0.00000 0.00000 -0.00000 -0.00000 3.10042 D56 -1.08612 -0.00000 0.00000 -0.00000 -0.00000 -1.08612 D57 -1.11673 0.00000 0.00000 0.00000 0.00000 -1.11673 D58 0.98109 0.00000 -0.00000 0.00000 0.00000 0.98110 D59 3.07774 0.00000 0.00000 0.00000 0.00000 3.07774 D60 3.08847 0.00000 0.00000 0.00000 0.00000 3.08848 D61 -1.09688 0.00000 0.00000 0.00000 0.00000 -1.09688 D62 0.99977 0.00000 0.00000 0.00000 0.00000 0.99977 D63 2.33745 -0.00000 0.00000 -0.00005 -0.00004 2.33741 D64 -0.80394 -0.00000 0.00000 -0.00004 -0.00003 -0.80397 D65 -1.81227 0.00000 0.00000 -0.00004 -0.00004 -1.81231 D66 1.32953 0.00000 0.00000 -0.00003 -0.00003 1.32950 D67 0.27507 -0.00000 0.00000 -0.00005 -0.00004 0.27503 D68 -2.86632 -0.00000 0.00000 -0.00003 -0.00003 -2.86635 D69 -0.01418 -0.00000 -0.00000 -0.00000 -0.00000 -0.01418 D70 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D71 3.09886 -0.00000 0.00000 -0.00001 -0.00000 3.09886 D72 -0.02973 0.00000 0.00000 -0.00000 -0.00000 -0.02973 D73 2.85460 -0.00000 0.00000 -0.00003 -0.00003 2.85457 D74 -0.28563 -0.00000 0.00000 -0.00003 -0.00003 -0.28566 D75 -0.30061 -0.00000 0.00000 -0.00004 -0.00003 -0.30065 D76 2.84234 -0.00000 0.00000 -0.00004 -0.00003 2.84231 D77 3.13075 -0.00000 -0.00000 -0.00000 -0.00000 3.13075 D78 -0.03223 -0.00000 -0.00000 -0.00000 -0.00000 -0.03224 D79 -0.01220 0.00000 -0.00000 -0.00000 -0.00000 -0.01220 D80 3.10801 -0.00000 -0.00000 -0.00000 -0.00000 3.10800 D81 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13414 D82 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00003 D83 0.00878 0.00000 0.00000 0.00000 0.00000 0.00879 D84 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D85 0.00691 -0.00000 0.00000 -0.00000 -0.00000 0.00691 D86 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D87 -3.11351 -0.00000 -0.00000 0.00000 0.00000 -3.11351 D88 0.01761 0.00000 -0.00000 0.00000 0.00000 0.01761 D89 3.14004 0.00000 0.00000 0.00000 0.00000 3.14005 D90 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D91 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12929 0.00000 0.00000 0.00000 0.00000 -3.12929 D93 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D94 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D95 -0.00526 0.00000 -0.00000 -0.00000 -0.00000 -0.00526 D96 3.13927 0.00000 -0.00000 -0.00000 -0.00000 3.13927 D97 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13426 0.00000 0.00000 -0.00000 -0.00000 -3.13426 D99 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D100 0.00437 0.00000 0.00000 -0.00000 -0.00000 0.00437 D101 -3.10117 -0.00000 -0.00000 -0.00000 -0.00000 -3.10117 D102 0.03027 -0.00000 -0.00000 -0.00000 -0.00000 0.03027 D103 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D104 3.13168 -0.00000 -0.00000 -0.00000 -0.00000 3.13168 D105 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D106 3.09919 0.00000 0.00000 0.00000 0.00000 3.09919 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 -0.00000 0.00000 0.00000 -0.00128 D109 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D110 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D111 0.00904 0.00000 -0.00000 0.00000 0.00000 0.00904 D112 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D113 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D114 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D115 -0.00136 0.00000 -0.00000 0.00000 0.00000 -0.00136 D116 3.13889 0.00000 -0.00000 0.00000 0.00000 3.13889 D117 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D118 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D119 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D120 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D121 3.13145 -0.00000 -0.00000 -0.00000 -0.00000 3.13144 D122 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.258759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996023 7.975405 6.694668 2 9 0 -2.036662 10.788259 2.824808 3 9 0 2.442106 9.510227 0.036114 4 8 0 1.048098 8.396561 4.482561 5 7 0 1.087719 11.140186 5.107584 6 7 0 2.084938 10.850300 5.968441 7 7 0 2.744804 12.432066 4.489444 8 7 0 -0.526543 7.362000 6.472475 9 7 0 3.815073 4.284305 11.924565 10 6 0 3.051649 11.652183 5.558125 11 6 0 1.500511 12.074902 4.231086 12 6 0 -0.147780 10.400168 5.136143 13 6 0 -0.088378 9.166232 4.192634 14 6 0 -1.387533 8.313673 4.363316 15 6 0 -1.368842 7.090643 3.439341 16 6 0 -1.516089 7.867550 5.791406 17 6 0 -2.201050 7.295162 8.054652 18 6 0 -0.886209 7.038918 7.760700 19 6 0 3.019052 4.755500 11.219820 20 6 0 0.114874 6.460425 8.663596 21 6 0 -0.087470 6.430271 10.051253 22 6 0 0.859772 5.869593 10.893227 23 6 0 2.038449 5.333117 10.354612 24 6 0 2.256402 5.367039 8.970437 25 6 0 1.300020 5.926891 8.136880 26 6 0 0.049267 9.649100 2.757727 27 6 0 1.190366 9.339225 2.018296 28 6 0 1.331664 9.823200 0.725407 29 6 0 0.368003 10.619993 0.122748 30 6 0 -0.775745 10.936113 0.850168 31 6 0 -0.914297 10.450014 2.141065 32 1 0 4.012245 11.679223 6.054020 33 1 0 0.868770 12.458171 3.442394 34 1 0 0.877241 7.968558 5.343918 35 1 0 -2.246352 8.943769 4.116333 36 1 0 -2.738756 7.101327 8.972096 37 1 0 -0.984080 6.866252 10.480965 38 1 0 0.700741 5.851301 11.966542 39 1 0 3.170861 4.952678 8.558336 40 1 0 1.460627 5.949561 7.064361 41 1 0 1.965626 8.728241 2.463824 42 1 0 0.514325 10.982062 -0.889163 43 1 0 -1.561650 11.555033 0.430078 44 1 0 -0.969841 11.060776 4.857012 45 1 0 -0.293887 10.073092 6.167012 46 1 0 -0.484248 6.483145 3.642705 47 1 0 -2.260327 6.477175 3.593930 48 1 0 -1.340801 7.403429 2.392298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879378 0.000000 3 F 8.732999 5.428587 0.000000 4 O 4.628791 4.240767 4.791076 0.000000 5 N 5.404778 3.885443 5.496448 2.814196 0.000000 6 N 5.882907 5.184000 6.092279 3.050198 1.348909 7 N 7.594863 5.323113 5.334877 4.377689 2.190202 8 N 2.554206 5.227349 7.406383 2.740359 4.329372 9 N 9.347036 12.623382 13.058735 8.941488 10.045536 10 C 7.168317 5.840230 5.954168 3.971162 2.078978 11 C 6.564596 4.018042 5.006191 3.714580 1.346232 12 C 4.052279 3.010109 5.788766 2.423167 1.440451 13 C 4.016546 2.880578 4.878355 1.402864 2.473223 14 C 2.852520 2.985288 5.901064 2.439957 3.830141 15 C 3.745354 3.807361 5.653289 2.938593 5.021605 16 C 1.737159 4.195502 7.175589 2.927111 4.237638 17 C 1.715887 6.291265 9.526929 4.952764 5.855375 18 C 2.542587 6.304294 8.766658 4.041155 5.268379 19 C 8.186935 11.507851 12.166165 7.907758 9.047303 20 C 3.981146 7.579623 9.441967 4.701125 5.957500 21 C 4.702530 8.660999 10.779049 6.013829 6.928509 22 C 6.076965 9.883420 11.560057 6.893306 7.829737 23 C 6.761863 10.151997 11.139237 6.696750 7.883987 24 C 6.290522 9.251420 9.850006 5.547885 7.043911 25 C 4.973165 7.936274 8.931241 4.417779 6.033253 26 C 5.251148 2.377664 3.626589 2.354054 2.970445 27 C 6.422952 3.628205 2.350562 2.642245 3.577387 28 C 7.601007 4.084660 1.343934 4.028886 4.582296 29 C 7.842235 3.621030 2.353931 4.941068 5.063317 30 C 6.917631 2.347548 3.612534 4.792704 4.651852 31 C 5.585031 1.357062 4.071789 3.681069 3.644809 32 H 7.952643 6.914543 6.586735 4.693775 3.120763 33 H 6.753451 3.407573 4.771636 4.196520 2.134919 34 H 4.102041 4.773621 5.744418 0.976890 3.187378 35 H 2.854391 2.261448 6.241050 3.359607 4.113739 36 H 2.452932 7.202467 10.606408 6.014467 6.774123 37 H 4.428790 8.666418 11.305940 6.515554 7.171617 38 H 6.780158 10.744218 12.599810 7.912583 8.669911 39 H 7.116221 9.697713 9.691780 5.742681 7.384607 40 H 4.909424 7.322420 7.939641 3.581016 5.559732 41 H 6.563899 4.515783 2.594670 2.242135 3.684788 42 H 8.881274 4.509843 2.595916 5.985412 6.026173 43 H 7.356375 2.558967 4.512927 5.762755 5.391689 44 H 4.123337 2.311325 6.106279 3.363084 2.074281 45 H 3.461250 3.836542 6.737239 2.729295 2.042036 46 H 4.224965 4.648973 5.543850 2.591255 5.128838 47 H 3.521437 4.384862 6.631013 3.926752 5.936685 48 H 4.645138 3.482580 4.929563 3.326011 5.218605 6 7 8 9 10 6 N 0.000000 7 N 2.263810 0.000000 8 N 4.386585 6.351354 0.000000 9 N 9.032224 11.082080 7.618866 0.000000 10 C 1.321327 1.358105 5.660845 9.767292 0.000000 11 C 2.204451 1.320069 5.598591 11.191077 2.084647 12 C 2.424947 3.593588 3.340615 9.959451 3.461496 13 C 3.273053 4.333669 2.940224 9.942479 4.231346 14 C 4.590093 5.835519 2.468914 10.023742 5.681510 15 C 5.697364 6.823166 3.159588 10.331869 6.696090 16 C 4.679266 6.378489 1.303317 8.881248 5.936505 17 C 5.946510 7.972451 2.304718 7.761135 7.266851 18 C 5.154274 7.278147 1.375960 6.857675 6.452928 19 C 8.099144 10.212876 6.473204 1.162902 8.923009 20 C 5.515072 7.746003 2.454641 5.390815 6.724801 21 C 6.397294 8.658928 3.724051 4.831595 7.570379 22 C 7.110696 9.360974 4.867463 3.508647 8.167373 23 C 7.048402 9.235486 5.076075 2.592518 7.997716 24 C 6.253602 8.380480 4.238451 3.511216 7.195786 25 C 5.436743 7.596610 2.857641 4.834267 6.518983 26 C 3.986919 4.243779 4.400197 11.269127 4.568245 27 C 4.322875 4.253059 5.166905 11.426962 4.620015 28 C 5.395532 4.792819 6.522211 12.738438 5.445979 29 C 6.096969 5.291580 7.192618 13.831345 6.149040 30 C 5.864093 5.279817 6.666838 13.710012 6.109546 31 C 4.878979 4.778329 5.333600 12.493989 5.371241 32 H 2.099750 2.149669 6.278067 9.443886 1.081383 33 H 3.231907 2.148603 6.090915 12.142487 3.144978 34 H 3.186377 4.913331 1.900569 8.093793 4.282876 35 H 5.081853 6.100743 3.318304 10.927944 6.122343 36 H 6.807699 8.864557 3.348124 7.720451 8.117529 37 H 6.756803 8.987836 4.064862 5.637579 7.964082 38 H 7.929894 10.168169 5.828654 3.486589 8.957947 39 H 6.532131 8.525177 4.881234 3.491880 7.341583 40 H 5.060440 7.092403 2.508816 5.651378 6.109009 41 H 4.098745 4.292851 4.913940 10.614831 4.393584 42 H 7.036400 6.000580 8.269340 14.830594 6.960933 43 H 6.668412 5.982741 7.427216 14.625179 6.898466 44 H 3.257491 3.976698 4.060441 10.897993 4.124767 45 H 2.510436 4.196741 2.738148 9.140187 3.749250 46 H 5.575106 6.821539 2.963405 9.586879 6.549072 47 H 6.606349 7.830326 3.474902 10.541283 7.671757 48 H 6.033689 6.810094 4.160838 11.277237 6.882440 11 12 13 14 15 11 C 0.000000 12 C 2.518080 0.000000 13 C 3.314575 1.554457 0.000000 14 C 4.743956 2.547098 1.563264 0.000000 15 C 5.805418 3.914471 2.552471 1.532933 0.000000 16 C 5.407058 2.952252 2.506193 1.501663 2.481425 17 C 7.153120 4.730188 4.783249 3.914733 4.694197 18 C 6.596646 4.328000 4.230023 3.663134 4.348534 19 C 10.233377 8.882692 8.859572 8.893269 9.232678 20 C 7.286253 5.294666 5.229933 4.917740 5.467305 21 C 8.261833 6.318388 6.465980 6.131068 6.767228 22 C 9.126912 7.394950 7.527600 7.325548 7.875157 23 C 9.123520 7.595198 7.562152 7.517759 7.906927 24 C 8.247924 6.768626 6.539057 6.571642 6.834195 25 C 7.286525 5.577701 5.289428 5.211473 5.526663 26 C 3.187697 2.501958 1.520219 2.534892 3.003553 27 C 3.532217 3.554885 2.528410 3.632690 3.691211 28 C 4.169947 4.687883 3.803918 4.786135 4.703727 29 C 4.503085 5.044649 4.345765 5.136480 5.145166 30 C 4.231877 4.364764 3.844091 4.426476 4.673674 31 C 3.583258 3.092010 2.557180 3.118702 3.630084 32 H 3.128652 4.447954 5.157034 6.583541 7.539743 33 H 1.080752 2.852637 3.509395 4.807896 5.815262 34 H 4.299874 2.646992 1.921535 2.491964 3.072952 35 H 4.884275 2.750475 2.170751 1.093430 2.159263 36 H 8.073723 5.684192 5.842225 4.953427 5.699837 37 H 8.506716 6.461817 6.755391 6.299479 7.055697 38 H 9.960428 8.250244 8.487940 8.260340 8.861845 39 H 8.499484 7.238780 6.887382 7.047939 7.168256 40 H 6.748988 5.110079 4.581834 4.582214 4.738009 41 H 3.813094 3.795144 2.720212 3.876031 3.840838 42 H 5.327646 6.089442 5.430023 6.190792 6.117632 43 H 4.908641 5.047751 4.694010 5.099714 5.387357 44 H 2.742785 1.090917 2.192641 2.822193 4.234495 45 H 3.312841 1.091337 2.182384 2.746805 4.182191 46 H 5.962650 4.205548 2.767325 2.164726 1.092207 47 H 6.773803 4.714992 3.508110 2.174040 1.093154 48 H 5.768609 4.234670 2.813760 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727874 6.611931 5.694784 0.000000 20 C 3.590197 2.535962 1.466984 4.227919 0.000000 21 C 4.717311 3.033426 2.501013 3.717644 1.402656 22 C 5.972029 4.411166 3.772068 2.451603 2.423884 23 C 6.315136 5.206994 4.265180 1.429618 2.798303 24 C 5.530866 4.942185 3.759607 2.452618 2.424002 25 C 4.147032 3.759843 2.481473 3.719106 1.402376 26 C 3.850645 6.217907 5.719957 10.216357 6.712022 27 C 4.871045 7.219244 6.525242 10.441392 7.321488 28 C 6.131771 8.519911 7.884576 11.775465 8.706531 29 C 6.577189 8.976059 8.528508 12.828302 9.503271 30 C 5.863448 8.197110 7.934469 12.654254 9.048461 31 C 4.511791 6.824905 6.573938 11.415888 7.714883 32 H 6.720141 7.863051 6.959888 8.695393 7.016783 33 H 5.681479 7.573201 7.148148 11.155411 7.987631 34 H 2.436898 4.156611 3.132861 7.031167 3.725040 35 H 2.120708 4.269698 4.331266 9.783946 5.693855 36 H 3.492678 1.080926 2.214341 6.611166 2.940940 37 H 4.824687 2.748086 2.727496 4.585438 2.162227 38 H 6.863811 5.080159 4.649511 2.670756 3.409359 39 H 6.174130 5.882037 4.631246 2.673092 3.409317 40 H 3.762969 4.024822 2.679407 4.595901 2.151647 41 H 4.892436 7.118445 6.248494 9.672634 6.856052 42 H 7.645441 10.047802 9.608851 13.844537 10.576387 43 H 6.507184 8.757252 8.636523 13.551199 9.826321 44 H 3.371672 5.091230 4.961224 9.805768 6.068765 45 H 2.549367 3.862299 3.478060 8.048802 4.410371 46 H 2.756480 4.803337 4.174726 8.524701 5.056560 47 H 2.704798 4.535488 4.423317 9.433462 5.598515 48 H 3.435122 5.728351 5.399932 10.195341 6.506721 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417301 2.791873 2.411676 1.386693 0.000000 26 C 7.973398 9.007106 8.960871 7.861632 6.659918 27 C 8.638476 9.534781 9.287751 8.077559 7.006648 28 C 10.024835 10.919628 10.648098 9.417698 8.373300 29 C 10.785936 11.781823 11.637546 10.461414 9.333818 30 C 10.268218 11.366951 11.386295 10.302780 9.082801 31 C 8.911400 10.036330 10.117494 9.084618 7.830174 32 H 7.767692 8.191936 7.916061 7.171621 6.692070 33 H 8.995943 9.946072 9.995664 9.097743 8.054923 34 H 5.045393 5.933025 5.779360 4.671362 3.485366 35 H 6.797185 8.063799 8.385252 7.525298 6.151675 36 H 2.940105 4.261140 5.278220 5.287661 4.288193 37 H 1.085653 2.136136 3.391482 3.876862 3.405033 38 H 2.150538 1.085186 2.157845 3.410460 3.877004 39 H 3.876700 3.410805 2.157243 1.085246 2.150991 40 H 3.398412 3.876550 3.397003 2.146093 1.084714 41 H 8.189319 8.969372 8.590501 7.329273 6.361930 42 H 11.864808 12.848401 12.675016 11.479331 10.375043 43 H 11.000154 12.151749 12.254360 11.216351 9.962928 44 H 7.014292 8.168951 8.489964 7.729654 6.501275 45 H 5.329173 6.429420 6.741153 6.042359 4.859208 46 H 6.421036 7.399520 7.261973 6.094389 4.867302 47 H 6.813261 7.961402 8.092909 7.109154 5.798041 48 H 7.821602 8.914088 8.894041 7.769084 6.492635 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387717 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727880 2.397246 1.386328 32 H 5.540049 5.452125 6.246956 7.041482 7.110354 33 H 3.005201 3.443734 3.813052 3.827495 3.426474 34 H 3.193454 3.610615 4.997684 5.877929 5.633164 35 H 2.759197 4.045883 5.007392 5.058981 4.098774 36 H 7.272042 8.294668 9.590870 10.017180 9.193732 37 H 8.274084 9.080781 10.453571 11.100061 10.457506 38 H 9.982483 10.553338 11.938893 12.772102 12.312965 39 H 8.089981 8.120116 9.405286 10.541993 10.525828 40 H 5.850267 6.084870 7.429943 8.437580 8.275461 41 H 2.146344 1.082971 2.150102 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727345 3.960876 4.888628 4.939369 4.013479 45 H 3.452644 4.466924 5.684710 6.104942 5.407941 46 H 3.330329 3.687849 4.792091 5.498176 5.264234 47 H 4.011803 4.751971 5.685658 6.010005 5.441906 48 H 2.666246 3.208425 3.971888 4.291521 3.895808 31 32 33 34 35 31 C 0.000000 32 H 6.410381 0.000000 33 H 2.984205 4.160383 0.000000 34 H 4.430067 4.909331 4.875704 0.000000 35 H 2.818657 7.099816 4.744386 3.494972 0.000000 36 H 7.823383 8.663043 8.502212 5.195304 5.216847 37 H 9.077563 8.229569 9.178458 5.573943 6.813073 38 H 10.967976 8.938045 10.786105 6.955075 8.937254 39 H 9.385658 7.226752 9.370427 4.968773 8.062654 40 H 7.080479 6.352998 7.472010 2.715992 5.603378 41 H 3.370850 5.078037 4.009123 3.171222 4.529679 42 H 3.392097 7.805721 4.589871 6.932837 6.068852 43 H 2.137197 7.919120 3.974500 6.554145 4.569025 44 H 2.784328 5.161055 2.708200 3.634639 2.580660 45 H 4.090871 4.597303 3.803145 2.545208 3.048406 46 H 4.263322 7.282316 6.129577 2.637087 3.063332 47 H 4.439151 8.512257 6.751779 3.889861 2.521346 48 H 3.086537 7.768252 5.615632 3.735123 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326120 0.000000 38 H 4.728574 2.464890 0.000000 39 H 6.301703 4.962036 4.304055 0.000000 40 H 4.754033 4.300011 4.961699 2.480048 0.000000 41 H 8.193635 8.743130 10.008915 7.269838 5.398243 42 H 11.085444 12.184619 13.842999 11.518068 9.459393 43 H 9.705006 11.105791 13.066789 11.491576 9.196151 44 H 5.978311 7.015917 8.970780 8.255548 6.074873 45 H 4.762065 5.419445 7.242054 6.628842 4.570236 46 H 5.819566 6.867198 8.431470 6.313919 3.971773 47 H 5.435359 7.015087 8.902824 7.514468 5.115444 48 H 6.733445 8.114330 9.911768 8.023795 5.638253 41 42 43 44 45 41 H 0.000000 42 H 4.292844 0.000000 43 H 4.956667 2.525543 0.000000 44 H 4.448037 5.935274 4.493582 0.000000 45 H 4.541764 7.160241 6.059355 1.774411 0.000000 46 H 3.525918 6.463377 6.099657 4.760782 4.392730 47 H 4.919666 6.934755 6.023516 4.926472 4.839241 48 H 3.562682 5.197702 4.597271 4.425903 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773167 1.774089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333915 0.0738604 0.0661336 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3306585453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2762805664 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000009 0.000021 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1275 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2341 1311. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000611 -0.000003346 -0.000002215 2 9 -0.000000390 -0.000001594 -0.000000913 3 9 0.000002563 0.000003126 0.000001559 4 8 0.000000948 0.000000780 -0.000000011 5 7 -0.000001717 0.000000867 0.000001169 6 7 -0.000002516 0.000000806 0.000001653 7 7 -0.000002847 0.000001923 0.000001963 8 7 0.000000226 -0.000000863 -0.000001014 9 7 -0.000000289 0.000001654 0.000001201 10 6 -0.000003445 0.000003070 0.000002556 11 6 -0.000002479 0.000001687 0.000001580 12 6 -0.000001405 0.000000054 0.000000196 13 6 -0.000000232 -0.000000362 -0.000000266 14 6 0.000001089 -0.000000891 -0.000001316 15 6 0.000002649 -0.000001143 -0.000001402 16 6 0.000000973 -0.000002009 -0.000001112 17 6 -0.000000467 -0.000002789 -0.000001931 18 6 -0.000000058 -0.000001732 -0.000000934 19 6 -0.000000133 0.000001158 0.000000904 20 6 -0.000000209 -0.000000928 -0.000000546 21 6 -0.000001032 -0.000001393 -0.000000862 22 6 -0.000000996 -0.000000848 -0.000000285 23 6 -0.000000242 0.000000384 0.000000366 24 6 0.000000718 0.000000925 0.000000517 25 6 0.000000603 0.000000311 0.000000013 26 6 0.000000631 0.000000370 0.000000297 27 6 0.000001336 0.000001533 0.000000872 28 6 0.000001837 0.000001978 0.000000847 29 6 0.000001460 0.000001240 0.000000550 30 6 0.000000641 0.000000055 -0.000000037 31 6 0.000000497 -0.000000392 -0.000000423 32 1 -0.000003229 0.000003113 0.000003062 33 1 -0.000002267 0.000000924 0.000001289 34 1 0.000000464 0.000000391 0.000000379 35 1 0.000000397 -0.000002035 -0.000001555 36 1 -0.000000954 -0.000003546 -0.000002249 37 1 -0.000001674 -0.000002373 -0.000001203 38 1 -0.000001688 -0.000001166 -0.000000379 39 1 0.000001271 0.000001881 0.000000972 40 1 0.000001318 0.000000684 0.000000097 41 1 0.000001784 0.000002096 0.000001041 42 1 0.000001788 0.000001600 0.000000654 43 1 0.000000472 -0.000000588 -0.000000483 44 1 -0.000001921 -0.000000989 -0.000000269 45 1 -0.000001803 -0.000000778 0.000000011 46 1 0.000002983 -0.000000290 -0.000000949 47 1 0.000002999 -0.000001841 -0.000002067 48 1 0.000002958 -0.000000713 -0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000108 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= 9.09D-13 DEPred=-2.26D-11 R=-4.03D-02 Trust test=-4.03D-02 RLast= 1.22D-04 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00322 0.00351 0.00382 0.00840 Eigenvalues --- 0.01002 0.01196 0.01351 0.01640 0.01672 Eigenvalues --- 0.01805 0.01881 0.02045 0.02064 0.02098 Eigenvalues --- 0.02125 0.02137 0.02170 0.02171 0.02180 Eigenvalues --- 0.02189 0.02199 0.02204 0.02212 0.02217 Eigenvalues --- 0.02229 0.02241 0.02244 0.02273 0.02399 Eigenvalues --- 0.02428 0.02497 0.02586 0.03258 0.04070 Eigenvalues --- 0.04512 0.04865 0.05017 0.05455 0.05519 Eigenvalues --- 0.05634 0.05664 0.05907 0.06163 0.06980 Eigenvalues --- 0.07208 0.08299 0.08568 0.09371 0.12535 Eigenvalues --- 0.14701 0.15425 0.15632 0.15918 0.15986 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16009 Eigenvalues --- 0.16023 0.16037 0.16101 0.16356 0.18236 Eigenvalues --- 0.19202 0.19905 0.21144 0.22020 0.22185 Eigenvalues --- 0.22660 0.22949 0.23155 0.23487 0.23566 Eigenvalues --- 0.23972 0.24658 0.24782 0.24925 0.24974 Eigenvalues --- 0.25009 0.25049 0.25590 0.25825 0.25912 Eigenvalues --- 0.26625 0.27596 0.29087 0.30121 0.30549 Eigenvalues --- 0.31009 0.32958 0.33894 0.34430 0.34498 Eigenvalues --- 0.34563 0.34672 0.34748 0.35007 0.35293 Eigenvalues --- 0.35360 0.35383 0.35391 0.35431 0.35439 Eigenvalues --- 0.35651 0.35904 0.35923 0.36164 0.36774 Eigenvalues --- 0.39677 0.41002 0.41277 0.41771 0.42324 Eigenvalues --- 0.42952 0.43597 0.45362 0.45972 0.46357 Eigenvalues --- 0.46530 0.46815 0.47004 0.47119 0.47429 Eigenvalues --- 0.47790 0.47865 0.48420 0.50581 0.51829 Eigenvalues --- 0.52499 0.53799 0.53973 0.56090 0.59256 Eigenvalues --- 0.64163 0.66446 1.26181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.71994201D-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= 2.63537467D-03 Quartic linear search produced a step of -0.50625. Iteration 1 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 0.00000 -0.00000 0.00000 -0.00000 3.24256 R3 2.56448 0.00000 -0.00000 0.00000 0.00000 2.56448 R4 2.53967 0.00000 0.00000 -0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 -0.00000 0.00000 2.65103 R6 1.84606 0.00000 -0.00000 0.00000 0.00000 1.84606 R7 2.54907 -0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 -0.00000 0.00000 -0.00000 2.54401 R9 2.72206 -0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 -0.00000 0.00000 0.00000 2.49695 R11 2.56645 0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 -0.00000 -0.00000 0.00000 -0.00000 2.49457 R13 2.46291 -0.00000 -0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 -0.00000 -0.00000 0.00000 0.00000 2.19757 R16 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 -0.00000 -0.00000 0.00000 -0.00000 2.04233 R18 2.93750 0.00000 -0.00000 0.00000 0.00000 2.93750 R19 2.06153 0.00000 0.00000 -0.00000 0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95414 -0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 -0.00000 -0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 -0.00000 0.00000 0.00000 2.89682 R24 2.83773 0.00000 -0.00000 0.00000 0.00000 2.83773 R25 2.06628 0.00000 0.00000 -0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 -0.00000 0.00000 2.59167 R30 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 -0.00000 -0.00000 0.00000 0.00000 2.77220 R32 2.70159 0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 -0.00000 -0.00000 0.00000 0.00000 2.65064 R34 2.65011 -0.00000 -0.00000 0.00000 0.00000 2.65011 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 -0.00000 -0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 -0.00000 0.00000 -0.00000 2.65047 R38 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 0.00000 -0.00000 0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 -0.00000 0.00000 2.62047 R41 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 0.00000 -0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 -0.00000 -0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 0.00000 -0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R47 2.62306 0.00000 -0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.61978 -0.00000 -0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 -0.00000 -0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 -0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 -0.00000 -0.00000 -0.00000 -0.00000 1.85554 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A5 2.25571 -0.00000 -0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A9 2.01258 0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 -0.00000 -0.00000 0.00000 -0.00000 2.14980 A12 1.92779 -0.00000 0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 0.00000 0.00000 -0.00000 0.00000 2.14376 A14 2.21162 0.00000 -0.00000 0.00000 0.00000 2.21162 A15 1.94228 -0.00000 -0.00000 0.00000 -0.00000 1.94228 A16 1.90727 0.00000 -0.00000 0.00000 -0.00000 1.90727 A17 1.86244 0.00000 -0.00000 0.00000 0.00000 1.86244 A18 1.93284 0.00000 0.00000 -0.00000 -0.00000 1.93284 A19 1.91830 0.00000 0.00000 -0.00000 0.00000 1.91830 A20 1.89895 -0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 0.00000 0.00000 -0.00000 0.00000 1.91881 A22 1.92993 -0.00000 -0.00000 0.00000 -0.00000 1.92993 A23 1.87128 -0.00000 -0.00000 -0.00000 -0.00000 1.87128 A24 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A25 1.90100 -0.00000 -0.00000 -0.00000 -0.00000 1.90100 A26 1.93000 0.00000 -0.00000 0.00000 0.00000 1.93000 A27 1.93818 -0.00000 -0.00000 0.00000 -0.00000 1.93818 A28 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A29 1.88999 0.00000 -0.00000 0.00000 0.00000 1.88999 A30 1.91478 0.00000 -0.00000 -0.00000 -0.00000 1.91477 A31 1.91048 0.00000 0.00000 -0.00000 -0.00000 1.91048 A32 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A33 1.91922 -0.00000 -0.00000 -0.00000 -0.00000 1.91921 A34 1.93110 -0.00000 0.00000 -0.00000 -0.00000 1.93110 A35 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92768 A36 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A37 1.89307 0.00000 -0.00000 0.00000 0.00000 1.89307 A38 1.89331 0.00000 -0.00000 0.00000 0.00000 1.89331 A39 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.428794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996036 7.975375 6.694660 2 9 0 -2.036656 10.788273 2.824818 3 9 0 2.442096 9.510213 0.036109 4 8 0 1.048091 8.396549 4.482555 5 7 0 1.087734 11.140176 5.107580 6 7 0 2.084957 10.850282 5.968430 7 7 0 2.744825 12.432042 4.489427 8 7 0 -0.526545 7.362008 6.472479 9 7 0 3.815084 4.284342 11.924577 10 6 0 3.051670 11.652160 5.558108 11 6 0 1.500527 12.074889 4.231080 12 6 0 -0.147769 10.400166 5.136147 13 6 0 -0.088380 9.166230 4.192635 14 6 0 -1.387540 8.313682 4.363320 15 6 0 -1.368862 7.090656 3.439338 16 6 0 -1.516093 7.867550 5.791407 17 6 0 -2.201062 7.295133 8.054644 18 6 0 -0.886215 7.038910 7.760699 19 6 0 3.019060 4.755530 11.219829 20 6 0 0.114871 6.460425 8.663597 21 6 0 -0.087494 6.430231 10.051250 22 6 0 0.859751 5.869563 10.893227 23 6 0 2.038454 5.333136 10.354619 24 6 0 2.256427 5.367097 8.970448 25 6 0 1.300042 5.926939 8.136888 26 6 0 0.049265 9.649100 2.757729 27 6 0 1.190359 9.339217 2.018294 28 6 0 1.331658 9.823193 0.725406 29 6 0 0.368000 10.619994 0.122751 30 6 0 -0.775743 10.936123 0.850175 31 6 0 -0.914295 10.450022 2.141072 32 1 0 4.012270 11.679193 6.053997 33 1 0 0.868784 12.458163 3.442393 34 1 0 0.877234 7.968551 5.343915 35 1 0 -2.246355 8.943785 4.116344 36 1 0 -2.738771 7.101286 8.972083 37 1 0 -0.984125 6.866174 10.480960 38 1 0 0.700703 5.851240 11.966539 39 1 0 3.170906 4.952774 8.558352 40 1 0 1.460665 5.949638 7.064373 41 1 0 1.965616 8.728226 2.463818 42 1 0 0.514323 10.982065 -0.889160 43 1 0 -1.561645 11.555048 0.430088 44 1 0 -0.969826 11.060780 4.857021 45 1 0 -0.293871 10.073090 6.167016 46 1 0 -0.484273 6.483150 3.642696 47 1 0 -2.260352 6.477196 3.593927 48 1 0 -1.340823 7.403448 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879393 0.000000 3 F 8.733001 5.428587 0.000000 4 O 4.628797 4.240766 4.791073 0.000000 5 N 5.404810 3.885441 5.496444 2.814199 0.000000 6 N 5.882941 5.183998 6.092271 3.050200 1.348909 7 N 7.594895 5.323107 5.334864 4.377689 2.190201 8 N 2.554206 5.227346 7.406380 2.740356 4.329365 9 N 9.347037 12.623374 13.058732 8.941486 10.045513 10 C 7.168350 5.840225 5.954158 3.971164 2.078977 11 C 6.564627 4.018036 5.006185 3.714582 1.346232 12 C 4.052308 3.010109 5.788765 2.423169 1.440451 13 C 4.016557 2.880577 4.878354 1.402865 2.473223 14 C 2.852519 2.985287 5.901063 2.439955 3.830140 15 C 3.745336 3.807355 5.653284 2.938592 5.021604 16 C 1.737160 4.195504 7.175587 2.927110 4.237643 17 C 1.715887 6.291274 9.526930 4.952770 5.855401 18 C 2.542588 6.304297 8.766658 4.041157 5.268387 19 C 8.186937 11.507843 12.166162 7.907756 9.047282 20 C 3.981147 7.579622 9.441967 4.701126 5.957499 21 C 4.702529 8.661009 10.779061 6.013844 6.928536 22 C 6.076965 9.883425 11.560068 6.893319 7.829754 23 C 6.761865 10.151991 11.139234 6.696749 7.883971 24 C 6.290524 9.251404 9.849990 5.547868 7.043865 25 C 4.973168 7.936259 8.931224 4.417760 6.033210 26 C 5.251156 2.377663 3.626588 2.354052 2.970442 27 C 6.422956 3.628205 2.350562 2.642242 3.577383 28 C 7.601011 4.084660 1.343934 4.028883 4.582292 29 C 7.842241 3.621030 2.353931 4.941065 5.063312 30 C 6.917640 2.347548 3.612534 4.792702 4.651848 31 C 5.585042 1.357062 4.071789 3.681067 3.644805 32 H 7.952677 6.914538 6.586722 4.693776 3.120762 33 H 6.753478 3.407566 4.771633 4.196522 2.134919 34 H 4.102046 4.773619 5.744416 0.976890 3.187377 35 H 2.854393 2.261448 6.241051 3.359606 4.113737 36 H 2.452931 7.202478 10.606410 6.014473 6.774154 37 H 4.428790 8.666440 11.305965 6.515582 7.171674 38 H 6.780157 10.744230 12.599829 7.912603 8.669945 39 H 7.116224 9.697688 9.691751 5.742651 7.384536 40 H 4.909428 7.322395 7.939609 3.580974 5.559658 41 H 6.563902 4.515783 2.594669 2.242133 3.684787 42 H 8.881280 4.509843 2.595916 5.985410 6.026168 43 H 7.356385 2.558967 4.512927 5.762754 5.391685 44 H 4.123369 2.311326 6.106280 3.363085 2.074281 45 H 3.461287 3.836544 6.737237 2.729297 2.042036 46 H 4.224947 4.648968 5.543844 2.591254 5.128838 47 H 3.521408 4.384855 6.631009 3.926751 5.936684 48 H 4.645123 3.482571 4.929559 3.326010 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386578 6.351347 0.000000 9 N 9.032197 11.082054 7.618868 0.000000 10 C 1.321327 1.358105 5.660839 9.767264 0.000000 11 C 2.204452 1.320068 5.598584 11.191054 2.084646 12 C 2.424946 3.593587 3.340608 9.959432 3.461495 13 C 3.273052 4.333667 2.940220 9.942474 4.231344 14 C 4.590093 5.835515 2.468916 10.023746 5.681508 15 C 5.697364 6.823160 3.159600 10.331890 6.696089 16 C 4.679272 6.378492 1.303317 8.881249 5.936510 17 C 5.946539 7.972478 2.304718 7.761137 7.266881 18 C 5.154285 7.278156 1.375960 6.857676 6.452939 19 C 8.099120 10.212853 6.473205 1.162902 8.922984 20 C 5.515071 7.746003 2.454642 5.390816 6.724802 21 C 6.397329 8.658963 3.724054 4.831595 7.570417 22 C 7.110718 9.360998 4.867466 3.508647 8.167400 23 C 7.048384 9.235470 5.076077 2.592518 7.997698 24 C 6.253546 8.380426 4.238450 3.511217 7.195727 25 C 5.436691 7.596561 2.857639 4.834268 6.518931 26 C 3.986914 4.243771 4.400194 11.269122 4.568239 27 C 4.322869 4.253050 5.166902 11.426958 4.620007 28 C 5.395524 4.792807 6.522208 12.738434 5.445969 29 C 6.096961 5.291567 7.192616 13.831340 6.149029 30 C 5.864086 5.279804 6.666836 13.710005 6.109536 31 C 4.878974 4.778320 5.333598 12.493983 5.371233 32 H 2.099750 2.149669 6.278061 9.443855 1.081383 33 H 3.231907 2.148603 6.090908 12.142466 3.144978 34 H 3.186376 4.913329 1.900565 8.093792 4.282876 35 H 5.081852 6.100738 3.318303 10.927943 6.122340 36 H 6.807735 8.864592 3.348124 7.720454 8.117566 37 H 6.756871 8.987904 4.064868 5.637578 7.964155 38 H 7.929936 10.168215 5.828658 3.486588 8.957996 39 H 6.532042 8.525089 4.881232 3.491882 7.341488 40 H 5.060350 7.092318 2.508811 5.651378 6.108918 41 H 4.098740 4.292844 4.913937 10.614828 4.393578 42 H 7.036391 6.000565 8.269338 14.830589 6.960922 43 H 6.668406 5.982729 7.427214 14.625172 6.898456 44 H 3.257490 3.976698 4.060433 10.897973 4.124765 45 H 2.510436 4.196741 2.738139 9.140165 3.749250 46 H 5.575107 6.821536 2.963418 9.586906 6.549073 47 H 6.606350 7.830321 3.474915 10.541311 7.671756 48 H 6.033686 6.810084 4.160847 11.277258 6.882435 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314574 1.554458 0.000000 14 C 4.743953 2.547098 1.563262 0.000000 15 C 5.805413 3.914471 2.552469 1.532933 0.000000 16 C 5.407062 2.952257 2.506194 1.501664 2.481425 17 C 7.153144 4.730208 4.783257 3.914733 4.694189 18 C 6.596654 4.328005 4.230026 3.663135 4.348538 19 C 10.233356 8.882675 8.859567 8.893272 9.232698 20 C 7.286251 5.294662 5.229933 4.917742 5.467315 21 C 8.261862 6.318407 6.465993 6.131073 6.767233 22 C 9.126931 7.394960 7.527609 7.325553 7.875166 23 C 9.123504 7.595184 7.562148 7.517762 7.906945 24 C 8.247877 6.768591 6.539039 6.571643 6.834219 25 C 7.286482 5.577667 5.289410 5.211474 5.526686 26 C 3.187691 2.501958 1.520218 2.534890 3.003549 27 C 3.532212 3.554884 2.528409 3.632689 3.691207 28 C 4.169940 4.687882 3.803917 4.786134 4.703722 29 C 4.503076 5.044648 4.345764 5.136479 5.145160 30 C 4.231868 4.364763 3.844090 4.426474 4.673668 31 C 3.583251 3.092009 2.557180 3.118701 3.630078 32 H 3.128651 4.447953 5.157032 6.583540 7.539741 33 H 1.080752 2.852636 3.509394 4.807891 5.815255 34 H 4.299873 2.646990 1.921534 2.491964 3.072956 35 H 4.884271 2.750474 2.170751 1.093431 2.159263 36 H 8.073753 5.684216 5.842233 4.953426 5.699826 37 H 8.506774 6.461859 6.755416 6.299488 7.055696 38 H 9.960464 8.250266 8.487956 8.260346 8.861851 39 H 8.499410 7.238727 6.887354 7.047938 7.168286 40 H 6.748914 5.110022 4.581800 4.582212 4.738040 41 H 3.813092 3.795144 2.720212 3.876030 3.840836 42 H 5.327637 6.089441 5.430023 6.190791 6.117626 43 H 4.908632 5.047750 4.694009 5.099713 5.387351 44 H 2.742784 1.090917 2.192641 2.822192 4.234493 45 H 3.312841 1.091337 2.182384 2.746806 4.182193 46 H 5.962648 4.205549 2.767324 2.164726 1.092207 47 H 6.773798 4.714992 3.508108 2.174040 1.093154 48 H 5.768601 4.234668 2.813758 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611933 5.694785 0.000000 20 C 3.590198 2.535962 1.466984 4.227920 0.000000 21 C 4.717313 3.033424 2.501013 3.717644 1.402656 22 C 5.972031 4.411165 3.772068 2.451603 2.423884 23 C 6.315137 5.206996 4.265181 1.429618 2.798304 24 C 5.530866 4.942189 3.759607 2.452619 2.424003 25 C 4.147031 3.759846 2.481474 3.719106 1.402376 26 C 3.850645 6.217912 5.719958 10.216352 6.712021 27 C 4.871044 7.219247 6.525242 10.441388 7.321487 28 C 6.131769 8.519914 7.884577 11.775460 8.706530 29 C 6.577189 8.976063 8.528510 12.828297 9.503270 30 C 5.863449 8.197116 7.934471 12.654248 9.048460 31 C 4.511793 6.824913 6.573940 11.415882 7.714882 32 H 6.720146 7.863082 6.959900 8.695366 7.016785 33 H 5.681481 7.573222 7.148153 11.155392 7.987629 34 H 2.436897 4.156615 3.132863 7.031166 3.725041 35 H 2.120708 4.269697 4.331265 9.783945 5.693855 36 H 3.492678 1.080926 2.214341 6.611169 2.940942 37 H 4.824692 2.748081 2.727497 4.585437 2.162228 38 H 6.863814 5.080156 4.649511 2.670756 3.409359 39 H 6.174128 5.882041 4.631246 2.673093 3.409317 40 H 3.762967 4.024828 2.679408 4.595901 2.151647 41 H 4.892434 7.118447 6.248494 9.672631 6.856051 42 H 7.645441 10.047806 9.608853 13.844532 10.576387 43 H 6.507185 8.757259 8.636526 13.551193 9.826320 44 H 3.371676 5.091251 4.961228 9.805750 6.068761 45 H 2.549375 3.862326 3.478067 8.048781 4.410367 46 H 2.756479 4.803328 4.174731 8.524726 5.056574 47 H 2.704797 4.535474 4.423321 9.433489 5.598528 48 H 3.435122 5.728343 5.399935 10.195361 6.506731 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417300 2.791873 2.411676 1.386693 0.000000 26 C 7.973410 9.007115 8.960867 7.861615 6.659901 27 C 8.638489 9.534791 9.287748 8.077542 7.006630 28 C 10.024847 10.919638 10.648095 9.417681 8.373283 29 C 10.785948 11.781832 11.637543 10.461397 9.333802 30 C 10.268229 11.366959 11.386291 10.302764 9.082786 31 C 8.911411 10.036337 10.117490 9.084602 7.830159 32 H 7.767734 8.191967 7.916043 7.171557 6.692013 33 H 8.995967 9.946088 9.995649 9.097701 8.054884 34 H 5.045407 5.933037 5.779359 4.671347 3.485347 35 H 6.797187 8.063801 8.385252 7.525296 6.151672 36 H 2.940100 4.261138 5.278223 5.287667 4.288199 37 H 1.085653 2.136135 3.391482 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157243 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146093 1.084714 41 H 8.189332 8.969383 8.590499 7.329256 6.361912 42 H 11.864820 12.848410 12.675012 11.479315 10.375028 43 H 11.000165 12.151756 12.254355 11.216335 9.962913 44 H 7.014308 8.168958 8.489949 7.729620 6.501243 45 H 5.329192 6.429429 6.741136 6.042320 4.859169 46 H 6.421044 7.399533 7.261996 6.094420 4.867331 47 H 6.813262 7.961409 8.092932 7.109191 5.798076 48 H 7.821608 8.914098 8.894058 7.769106 6.492655 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387717 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540043 5.452116 6.246944 7.041469 7.110344 33 H 3.005197 3.443731 3.813048 3.827488 3.426466 34 H 3.193452 3.610613 4.997682 5.877927 5.633162 35 H 2.759198 4.045884 5.007394 5.058983 4.098776 36 H 7.272048 8.294671 9.590873 10.017185 9.193739 37 H 8.274108 9.080806 10.453595 11.100085 10.457530 38 H 9.982499 10.553356 11.938911 12.772119 12.312980 39 H 8.089953 8.120086 9.405257 10.541965 10.525801 40 H 5.850235 6.084836 7.429911 8.437551 8.275434 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727345 3.960877 4.888629 4.939370 4.013480 45 H 3.452643 4.466923 5.684709 6.104942 5.407941 46 H 3.330325 3.687844 4.792085 5.498169 5.264228 47 H 4.011799 4.751968 5.685653 6.009999 5.441900 48 H 2.666240 3.208421 3.971882 4.291513 3.895799 31 32 33 34 35 31 C 0.000000 32 H 6.410373 0.000000 33 H 2.984197 4.160382 0.000000 34 H 4.430066 4.909331 4.875702 0.000000 35 H 2.818658 7.099813 4.744381 3.494971 0.000000 36 H 7.823392 8.663083 8.502238 5.195310 5.216846 37 H 9.077587 8.229648 9.178510 5.573968 6.813078 38 H 10.967991 8.938101 10.786137 6.955093 8.937256 39 H 9.385632 7.226644 9.370361 4.968747 8.062650 40 H 7.080451 6.352900 7.471945 2.715949 5.603373 41 H 3.370850 5.078029 4.009124 3.171220 4.529681 42 H 3.392097 7.805707 4.589865 6.932835 6.068854 43 H 2.137197 7.919110 3.974491 6.554143 4.569027 44 H 2.784329 5.161054 2.708198 3.634636 2.580658 45 H 4.090871 4.597303 3.803145 2.545205 3.048406 46 H 4.263317 7.282316 6.129572 2.637093 3.063331 47 H 4.439145 8.512256 6.751772 3.889864 2.521344 48 H 3.086528 7.768246 5.615622 3.735126 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326107 0.000000 38 H 4.728569 2.464889 0.000000 39 H 6.301711 4.962036 4.304055 0.000000 40 H 4.754042 4.300012 4.961699 2.480047 0.000000 41 H 8.193638 8.743156 10.008934 7.269807 5.398206 42 H 11.085449 12.184643 13.843016 11.518041 9.459364 43 H 9.705014 11.105814 13.066803 11.491550 9.196125 44 H 5.978336 7.015955 8.970798 8.255498 6.074822 45 H 4.762095 5.419490 7.242076 6.628786 4.570175 46 H 5.819554 6.867198 8.431479 6.313957 3.971812 47 H 5.435340 7.015075 8.902825 7.514515 5.115494 48 H 6.733435 8.114331 9.911775 8.023823 5.638279 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956667 2.525543 0.000000 44 H 4.448039 5.935275 4.493582 0.000000 45 H 4.541763 7.160240 6.059356 1.774411 0.000000 46 H 3.525915 6.463370 6.099650 4.760782 4.392734 47 H 4.919664 6.934749 6.023509 4.926470 4.839244 48 H 3.562680 5.197694 4.597261 4.425899 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738606 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3309094447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2765314489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000006 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000002 -0.000013 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2010. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2196 1150. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2010. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2196 1150. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000003203 -0.000002161 2 9 -0.000000442 -0.000001523 -0.000000905 3 9 0.000002459 0.000003169 0.000001595 4 8 0.000000843 0.000000959 0.000000394 5 7 -0.000002192 0.000000663 0.000001065 6 7 -0.000002425 0.000001529 0.000001694 7 7 -0.000003113 0.000002304 0.000002595 8 7 0.000000361 -0.000000933 -0.000000925 9 7 -0.000000300 0.000001755 0.000001151 10 6 -0.000002711 0.000002455 0.000002291 11 6 -0.000002253 0.000001498 0.000001409 12 6 -0.000001455 -0.000000331 0.000000111 13 6 0.000000119 -0.000000170 -0.000000255 14 6 0.000000876 -0.000001233 -0.000001152 15 6 0.000002550 -0.000001118 -0.000001381 16 6 0.000000402 -0.000001904 -0.000001268 17 6 -0.000000592 -0.000002907 -0.000001900 18 6 -0.000000085 -0.000001622 -0.000001067 19 6 0.000000080 0.000000819 0.000001157 20 6 -0.000000168 -0.000000912 -0.000000546 21 6 -0.000001060 -0.000001387 -0.000000786 22 6 -0.000001208 -0.000000658 -0.000000220 23 6 -0.000000292 0.000000514 0.000000262 24 6 0.000000658 0.000000937 0.000000258 25 6 0.000000636 0.000000270 -0.000000049 26 6 0.000000605 0.000000422 0.000000126 27 6 0.000001428 0.000001576 0.000000733 28 6 0.000001904 0.000001951 0.000000814 29 6 0.000001434 0.000001266 0.000000545 30 6 0.000000703 0.000000065 -0.000000135 31 6 0.000000484 -0.000000410 -0.000000484 32 1 -0.000003222 0.000003173 0.000003062 33 1 -0.000002298 0.000000898 0.000001238 34 1 0.000000608 0.000000411 0.000000413 35 1 0.000000456 -0.000002068 -0.000001505 36 1 -0.000000934 -0.000003582 -0.000002240 37 1 -0.000001646 -0.000002335 -0.000001200 38 1 -0.000001672 -0.000001153 -0.000000312 39 1 0.000001323 0.000001812 0.000000962 40 1 0.000001322 0.000000629 0.000000118 41 1 0.000001717 0.000002151 0.000001070 42 1 0.000001784 0.000001606 0.000000673 43 1 0.000000443 -0.000000573 -0.000000508 44 1 -0.000001950 -0.000001036 -0.000000277 45 1 -0.000001835 -0.000000756 -0.000000037 46 1 0.000002971 -0.000000312 -0.000000996 47 1 0.000003023 -0.000001904 -0.000002112 48 1 0.000002943 -0.000000804 -0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000054 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= -1.82D-11 DEPred=-3.43D-11 R= 5.31D-01 Trust test= 5.31D-01 RLast= 8.13D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00289 0.00335 0.00396 0.00841 Eigenvalues --- 0.01014 0.01205 0.01355 0.01636 0.01662 Eigenvalues --- 0.01803 0.01877 0.02038 0.02063 0.02123 Eigenvalues --- 0.02127 0.02145 0.02165 0.02170 0.02188 Eigenvalues --- 0.02189 0.02199 0.02206 0.02216 0.02217 Eigenvalues --- 0.02230 0.02242 0.02246 0.02281 0.02413 Eigenvalues --- 0.02432 0.02500 0.02596 0.03250 0.04089 Eigenvalues --- 0.04553 0.04867 0.04982 0.05444 0.05545 Eigenvalues --- 0.05647 0.05752 0.05889 0.06166 0.07133 Eigenvalues --- 0.07184 0.08295 0.08388 0.09369 0.12566 Eigenvalues --- 0.14680 0.15327 0.15524 0.15902 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16025 0.16051 0.16111 0.16344 0.18165 Eigenvalues --- 0.19188 0.19780 0.21195 0.22003 0.22227 Eigenvalues --- 0.22857 0.22963 0.23079 0.23536 0.23625 Eigenvalues --- 0.23957 0.24639 0.24844 0.24925 0.25003 Eigenvalues --- 0.25015 0.25077 0.25742 0.25852 0.25962 Eigenvalues --- 0.26644 0.27361 0.29086 0.30254 0.30531 Eigenvalues --- 0.30841 0.32942 0.33788 0.34428 0.34491 Eigenvalues --- 0.34593 0.34652 0.34784 0.35020 0.35299 Eigenvalues --- 0.35361 0.35387 0.35391 0.35431 0.35444 Eigenvalues --- 0.35651 0.35914 0.35926 0.36171 0.36821 Eigenvalues --- 0.39904 0.40935 0.41386 0.41898 0.42328 Eigenvalues --- 0.42926 0.43558 0.45362 0.45866 0.46392 Eigenvalues --- 0.46530 0.46803 0.47062 0.47118 0.47465 Eigenvalues --- 0.47779 0.47879 0.48437 0.50599 0.51718 Eigenvalues --- 0.52203 0.53192 0.54041 0.55930 0.59062 Eigenvalues --- 0.64140 0.66392 1.26332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.32629071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61271040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 -0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R18 2.93750 0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95414 0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04265 0.00000 0.00000 0.00000 0.00000 2.04266 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 -0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64872 0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 0.00000 0.00000 0.00000 0.00000 2.25571 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 -0.00000 0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A16 1.90727 -0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A19 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00113 D121 3.13145 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D122 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.731685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996027 7.975396 6.694666 2 9 0 -2.036658 10.788262 2.824813 3 9 0 2.442105 9.510222 0.036114 4 8 0 1.048096 8.396556 4.482562 5 7 0 1.087722 11.140183 5.107584 6 7 0 2.084940 10.850299 5.968442 7 7 0 2.744808 12.432059 4.489440 8 7 0 -0.526544 7.362000 6.472474 9 7 0 3.815078 4.284316 11.924567 10 6 0 3.051650 11.652182 5.558125 11 6 0 1.500514 12.074896 4.231083 12 6 0 -0.147778 10.400167 5.136145 13 6 0 -0.088379 9.166230 4.192635 14 6 0 -1.387535 8.313676 4.363316 15 6 0 -1.368850 7.090648 3.439337 16 6 0 -1.516090 7.867547 5.791404 17 6 0 -2.201052 7.295154 8.054649 18 6 0 -0.886210 7.038915 7.760699 19 6 0 3.019055 4.755508 11.219821 20 6 0 0.114874 6.460426 8.663595 21 6 0 -0.087472 6.430266 10.051252 22 6 0 0.859770 5.869591 10.893227 23 6 0 2.038452 5.333122 10.354612 24 6 0 2.256407 5.367049 8.970438 25 6 0 1.300024 5.926899 8.136880 26 6 0 0.049268 9.649099 2.757729 27 6 0 1.190365 9.339222 2.018297 28 6 0 1.331664 9.823197 0.725407 29 6 0 0.368004 10.619993 0.122750 30 6 0 -0.775742 10.936116 0.850171 31 6 0 -0.914294 10.450016 2.141068 32 1 0 4.012246 11.679223 6.054022 33 1 0 0.868774 12.458164 3.442391 34 1 0 0.877237 7.968552 5.343918 35 1 0 -2.246353 8.943774 4.116336 36 1 0 -2.738758 7.101317 8.972093 37 1 0 -0.984085 6.866242 10.480964 38 1 0 0.700738 5.851295 11.966541 39 1 0 3.170870 4.952694 8.558337 40 1 0 1.460632 5.949573 7.064362 41 1 0 1.965625 8.728236 2.463823 42 1 0 0.514327 10.982062 -0.889161 43 1 0 -1.561647 11.555037 0.430082 44 1 0 -0.969838 11.060776 4.857015 45 1 0 -0.293883 10.073090 6.167013 46 1 0 -0.484259 6.483145 3.642700 47 1 0 -2.260339 6.477186 3.593924 48 1 0 -1.340807 7.403438 2.392295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879382 0.000000 3 F 8.732999 5.428586 0.000000 4 O 4.628791 4.240766 4.791076 0.000000 5 N 5.404786 3.885440 5.496447 2.814198 0.000000 6 N 5.882915 5.183997 6.092281 3.050203 1.348908 7 N 7.594870 5.323108 5.334873 4.377689 2.190201 8 N 2.554206 5.227346 7.406380 2.740355 4.329370 9 N 9.347037 12.623378 13.058731 8.941485 10.045529 10 C 7.168325 5.840226 5.954170 3.971167 2.078978 11 C 6.564604 4.018036 5.006188 3.714581 1.346232 12 C 4.052286 3.010107 5.788766 2.423168 1.440450 13 C 4.016548 2.880576 4.878355 1.402865 2.473223 14 C 2.852520 2.985285 5.901063 2.439956 3.830139 15 C 3.745350 3.807356 5.653286 2.938595 5.021605 16 C 1.737160 4.195502 7.175588 2.927109 4.237640 17 C 1.715888 6.291266 9.526927 4.952763 5.855380 18 C 2.542588 6.304293 8.766655 4.041152 5.268380 19 C 8.186936 11.507847 12.166161 7.907755 9.047297 20 C 3.981146 7.579620 9.441965 4.701122 5.957498 21 C 4.702530 8.660997 10.779048 6.013828 6.928510 22 C 6.076965 9.883417 11.560055 6.893305 7.829736 23 C 6.761864 10.151993 11.139233 6.696747 7.883981 24 C 6.290523 9.251414 9.850000 5.547879 7.043901 25 C 4.973166 7.936269 8.931235 4.417773 6.033244 26 C 5.251150 2.377663 3.626588 2.354053 2.970444 27 C 6.422953 3.628204 2.350562 2.642245 3.577386 28 C 7.601008 4.084660 1.343934 4.028886 4.582295 29 C 7.842236 3.621030 2.353931 4.941067 5.063315 30 C 6.917633 2.347548 3.612534 4.792704 4.651850 31 C 5.585034 1.357063 4.071788 3.681068 3.644806 32 H 7.952651 6.914539 6.586738 4.693781 3.120762 33 H 6.753457 3.407567 4.771630 4.196518 2.134919 34 H 4.102041 4.773620 5.744418 0.976891 3.187382 35 H 2.854391 2.261447 6.241051 3.359607 4.113738 36 H 2.452932 7.202469 10.606407 6.014465 6.774128 37 H 4.428791 8.666418 11.305941 6.515555 7.171623 38 H 6.780158 10.744216 12.599810 7.912583 8.669913 39 H 7.116222 9.697706 9.691772 5.742674 7.384594 40 H 4.909424 7.322413 7.939633 3.581006 5.559719 41 H 6.563900 4.515783 2.594669 2.242136 3.684789 42 H 8.881276 4.509844 2.595915 5.985412 6.026171 43 H 7.356377 2.558967 4.512927 5.762755 5.391686 44 H 4.123344 2.311323 6.106280 3.363085 2.074281 45 H 3.461259 3.836540 6.737238 2.729295 2.042036 46 H 4.224959 4.648969 5.543849 2.591259 5.128841 47 H 3.521430 4.384854 6.631011 3.926754 5.936684 48 H 4.645135 3.482574 4.929559 3.326011 5.218602 6 7 8 9 10 6 N 0.000000 7 N 2.263810 0.000000 8 N 4.386584 6.351351 0.000000 9 N 9.032217 11.082072 7.618867 0.000000 10 C 1.321327 1.358105 5.660845 9.767285 0.000000 11 C 2.204452 1.320068 5.598588 11.191070 2.084647 12 C 2.424946 3.593587 3.340613 9.959445 3.461495 13 C 3.273056 4.333669 2.940221 9.942476 4.231348 14 C 4.590094 5.835516 2.468915 10.023744 5.681510 15 C 5.697368 6.823164 3.159593 10.331879 6.696094 16 C 4.679270 6.378490 1.303317 8.881249 5.936509 17 C 5.946516 7.972456 2.304718 7.761136 7.266857 18 C 5.154276 7.278147 1.375960 6.857676 6.452930 19 C 8.099138 10.212868 6.473205 1.162902 8.923003 20 C 5.515070 7.746001 2.454642 5.390816 6.724800 21 C 6.397296 8.658931 3.724052 4.831595 7.570382 22 C 7.110696 9.360974 4.867464 3.508647 8.167374 23 C 7.048396 9.235480 5.076076 2.592519 7.997711 24 C 6.253592 8.380468 4.238451 3.511217 7.195775 25 C 5.436734 7.596600 2.857641 4.834268 6.518975 26 C 3.986918 4.243775 4.400195 11.269124 4.568245 27 C 4.322877 4.253056 5.166902 11.426959 4.620017 28 C 5.395532 4.792815 6.522208 12.738435 5.445980 29 C 6.096968 5.291575 7.192616 13.831341 6.149038 30 C 5.864091 5.279811 6.666835 13.710008 6.109543 31 C 4.878977 4.778324 5.333598 12.493985 5.371238 32 H 2.099750 2.149670 6.278067 9.443877 1.081383 33 H 3.231907 2.148604 6.090911 12.142480 3.144978 34 H 3.186384 4.913334 1.900564 8.093791 4.282883 35 H 5.081853 6.100740 3.318303 10.927944 6.122342 36 H 6.807705 8.864563 3.348125 7.720451 8.117535 37 H 6.756810 8.987843 4.064863 5.637579 7.964090 38 H 7.929896 10.168172 5.828656 3.486589 8.957950 39 H 6.532116 8.525160 4.881234 3.491882 7.341568 40 H 5.060426 7.092387 2.508815 5.651379 6.108996 41 H 4.098748 4.292850 4.913938 10.614828 4.393588 42 H 7.036399 6.000574 8.269337 14.830590 6.960932 43 H 6.668409 5.982734 7.427213 14.625175 6.898462 44 H 3.257490 3.976698 4.060438 10.897987 4.124765 45 H 2.510435 4.196741 2.738146 9.140180 3.749250 46 H 5.575113 6.821541 2.963409 9.586891 6.549080 47 H 6.606353 7.830323 3.474909 10.541298 7.671760 48 H 6.033690 6.810088 4.160841 11.277246 6.882440 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314574 1.554459 0.000000 14 C 4.743953 2.547098 1.563261 0.000000 15 C 5.805415 3.914472 2.552470 1.532933 0.000000 16 C 5.407060 2.952255 2.506192 1.501664 2.481425 17 C 7.153125 4.730192 4.783249 3.914734 4.694197 18 C 6.596647 4.328000 4.230022 3.663134 4.348538 19 C 10.233371 8.882687 8.859569 8.893271 9.232687 20 C 7.286251 5.294663 5.229931 4.917741 5.467311 21 C 8.261835 6.318388 6.465979 6.131069 6.767233 22 C 9.126912 7.394949 7.527599 7.325549 7.875163 23 C 9.123514 7.595193 7.562149 7.517761 7.906936 24 C 8.247913 6.768618 6.539052 6.571644 6.834204 25 C 7.286516 5.577694 5.289423 5.211475 5.526672 26 C 3.187692 2.501958 1.520219 2.534890 3.003551 27 C 3.532214 3.554885 2.528410 3.632689 3.691209 28 C 4.169943 4.687883 3.803918 4.786134 4.703724 29 C 4.503080 5.044648 4.345765 5.136478 5.145161 30 C 4.231871 4.364763 3.844090 4.426473 4.673669 31 C 3.583253 3.092009 2.557180 3.118700 3.630079 32 H 3.128652 4.447953 5.157036 6.583542 7.539747 33 H 1.080752 2.852636 3.509393 4.807890 5.815255 34 H 4.299877 2.646995 1.921536 2.491964 3.072954 35 H 4.884272 2.750474 2.170751 1.093430 2.159263 36 H 8.073729 5.684196 5.842225 4.953427 5.699837 37 H 8.506722 6.461821 6.755392 6.299481 7.055700 38 H 9.960430 8.250244 8.487940 8.260342 8.861851 39 H 8.499469 7.238770 6.887376 7.047940 7.168268 40 H 6.748974 5.110068 4.581826 4.582215 4.738019 41 H 3.813092 3.795146 2.720213 3.876031 3.840839 42 H 5.327641 6.089442 5.430023 6.190790 6.117627 43 H 4.908634 5.047749 4.694009 5.099712 5.387351 44 H 2.742786 1.090917 2.192641 2.822191 4.234494 45 H 3.312841 1.091337 2.182383 2.746804 4.182192 46 H 5.962651 4.205551 2.767326 2.164726 1.092207 47 H 6.773799 4.714991 3.508108 2.174040 1.093154 48 H 5.768602 4.234668 2.813758 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727874 6.611932 5.694785 0.000000 20 C 3.590197 2.535962 1.466984 4.227920 0.000000 21 C 4.717311 3.033426 2.501013 3.717645 1.402656 22 C 5.972029 4.411166 3.772068 2.451603 2.423884 23 C 6.315136 5.206995 4.265180 1.429618 2.798304 24 C 5.530866 4.942186 3.759607 2.452619 2.424002 25 C 4.147031 3.759843 2.481473 3.719106 1.402377 26 C 3.850644 6.217907 5.719955 10.216353 6.712019 27 C 4.871044 7.219244 6.525240 10.441388 7.321485 28 C 6.131770 8.519911 7.884575 11.775461 8.706529 29 C 6.577188 8.976058 8.528507 12.828298 9.503268 30 C 5.863447 8.197111 7.934467 12.654250 9.048459 31 C 4.511791 6.824906 6.573937 11.415884 7.714881 32 H 6.720145 7.863056 6.959890 8.695386 7.016782 33 H 5.681479 7.573205 7.148147 11.155404 7.987628 34 H 2.436896 4.156609 3.132858 7.031165 3.725037 35 H 2.120708 4.269697 4.331265 9.783946 5.693854 36 H 3.492678 1.080926 2.214341 6.611166 2.940940 37 H 4.824688 2.748086 2.727497 4.585438 2.162227 38 H 6.863812 5.080159 4.649511 2.670756 3.409359 39 H 6.174130 5.882038 4.631246 2.673093 3.409317 40 H 3.762967 4.024822 2.679406 4.595902 2.151647 41 H 4.892435 7.118445 6.248492 9.672631 6.856050 42 H 7.645440 10.047802 9.608850 13.844533 10.576385 43 H 6.507183 8.757252 8.636522 13.551195 9.826318 44 H 3.371674 5.091234 4.961223 9.805763 6.068762 45 H 2.549371 3.862304 3.478060 8.048795 4.410368 46 H 2.756478 4.803335 4.174728 8.524711 5.056567 47 H 2.704797 4.535488 4.423322 9.433476 5.598525 48 H 3.435122 5.728351 5.399934 10.195349 6.506726 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411495 1.402567 0.000000 24 C 2.791480 2.429046 1.401640 0.000000 25 C 2.417301 2.791873 2.411676 1.386693 0.000000 26 C 7.973397 9.007104 8.960868 7.861626 6.659912 27 C 8.638475 9.534779 9.287747 8.077553 7.006642 28 C 10.024834 10.919626 10.648094 9.417692 8.373295 29 C 10.785936 11.781821 11.637543 10.461408 9.333813 30 C 10.268217 11.366950 11.386291 10.302775 9.082796 31 C 8.911399 10.036328 10.117491 9.084613 7.830169 32 H 7.767695 8.191937 7.916055 7.171610 6.692060 33 H 8.995944 9.946071 9.995658 9.097733 8.054913 34 H 5.045392 5.933024 5.779357 4.671357 3.485360 35 H 6.797184 8.063799 8.385252 7.525298 6.151674 36 H 2.940104 4.261139 5.278220 5.287661 4.288193 37 H 1.085653 2.136136 3.391482 3.876862 3.405033 38 H 2.150539 1.085187 2.157845 3.410460 3.877005 39 H 3.876700 3.410805 2.157244 1.085246 2.150992 40 H 3.398412 3.876550 3.397004 2.146093 1.084714 41 H 8.189319 8.969371 8.590498 7.329268 6.361925 42 H 11.864807 12.848399 12.675012 11.479325 10.375038 43 H 11.000153 12.151747 12.254356 11.216345 9.962923 44 H 7.014291 8.168948 8.489959 7.729646 6.501268 45 H 5.329172 6.429417 6.741147 6.042349 4.859199 46 H 6.421041 7.399527 7.261983 6.094400 4.867312 47 H 6.813268 7.961411 8.092922 7.109169 5.798055 48 H 7.821606 8.914093 8.894048 7.769091 6.492643 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397245 1.386328 32 H 5.540050 5.452128 6.246958 7.041481 7.110352 33 H 3.005195 3.443728 3.813045 3.827487 3.426466 34 H 3.193453 3.610615 4.997685 5.877929 5.633164 35 H 2.759198 4.045884 5.007394 5.058982 4.098775 36 H 7.272042 8.294667 9.590870 10.017180 9.193733 37 H 8.274085 9.080782 10.453572 11.100062 10.457507 38 H 9.982482 10.553338 11.938893 12.772101 12.312964 39 H 8.089974 8.120108 9.405279 10.541985 10.525821 40 H 5.850259 6.084861 7.429935 8.437572 8.275455 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384928 2.166175 1.084981 44 H 2.727345 3.960877 4.888629 4.939370 4.013479 45 H 3.452643 4.466923 5.684710 6.104942 5.407940 46 H 3.330329 3.687849 4.792090 5.498173 5.264231 47 H 4.011800 4.751969 5.685655 6.009999 5.441899 48 H 2.666241 3.208421 3.971883 4.291514 3.895800 31 32 33 34 35 31 C 0.000000 32 H 6.410379 0.000000 33 H 2.984197 4.160383 0.000000 34 H 4.430067 4.909339 4.875704 0.000000 35 H 2.818658 7.099815 4.744381 3.494972 0.000000 36 H 7.823385 8.663049 8.502217 5.195303 5.216846 37 H 9.077564 8.229577 9.178464 5.573944 6.813072 38 H 10.967975 8.938049 10.786106 6.955075 8.937253 39 H 9.385651 7.226734 9.370412 4.968766 8.062654 40 H 7.080472 6.352984 7.471996 2.715981 5.603377 41 H 3.370850 5.078042 4.009119 3.171223 4.529682 42 H 3.392097 7.805720 4.589864 6.932837 6.068853 43 H 2.137197 7.919117 3.974492 6.554144 4.569024 44 H 2.784328 5.161053 2.708201 3.634640 2.580657 45 H 4.090870 4.597302 3.803146 2.545209 3.048404 46 H 4.263319 7.282325 6.129573 2.637090 3.063331 47 H 4.439145 8.512261 6.751771 3.889863 2.521342 48 H 3.086530 7.768253 5.615621 3.735123 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326119 0.000000 38 H 4.728574 2.464891 0.000000 39 H 6.301704 4.962037 4.304055 0.000000 40 H 4.754033 4.300011 4.961700 2.480049 0.000000 41 H 8.193635 8.743132 10.008915 7.269830 5.398235 42 H 11.085444 12.184620 13.842999 11.518061 9.459385 43 H 9.705006 11.105791 13.066788 11.491570 9.196144 44 H 5.978315 7.015919 8.970779 8.255538 6.074863 45 H 4.762071 5.419449 7.242054 6.628830 4.570224 46 H 5.819564 6.867200 8.431476 6.313932 3.971784 47 H 5.435358 7.015091 8.902833 7.514486 5.115461 48 H 6.733445 8.114333 9.911773 8.023805 5.638261 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525544 0.000000 44 H 4.448039 5.935275 4.493580 0.000000 45 H 4.541765 7.160240 6.059354 1.774411 0.000000 46 H 3.525921 6.463374 6.099653 4.760782 4.392733 47 H 4.919667 6.934749 6.023507 4.926468 4.839242 48 H 3.562681 5.197695 4.597263 4.425899 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738605 0.0661336 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3308940933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2765160901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000004 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2989 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3133 1471. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000287 -0.000003436 -0.000002236 2 9 -0.000000171 -0.000001626 -0.000001188 3 9 0.000002695 0.000003087 0.000001411 4 8 0.000000837 0.000000727 0.000000076 5 7 -0.000001840 0.000001039 0.000000917 6 7 -0.000002399 0.000001430 0.000001653 7 7 -0.000002782 0.000002733 0.000002089 8 7 0.000000279 -0.000001182 -0.000000519 9 7 -0.000000253 0.000001587 0.000001217 10 6 -0.000003208 0.000002058 0.000002656 11 6 -0.000002620 0.000001104 0.000001777 12 6 -0.000001686 -0.000000641 0.000000135 13 6 0.000000578 0.000000538 -0.000000109 14 6 0.000000563 -0.000002028 -0.000000997 15 6 0.000002709 -0.000000843 -0.000001222 16 6 0.000000453 -0.000001373 -0.000001372 17 6 -0.000000354 -0.000002754 -0.000002092 18 6 -0.000000064 -0.000001747 -0.000000844 19 6 -0.000000415 0.000001405 0.000000678 20 6 -0.000000023 -0.000000974 -0.000000797 21 6 -0.000000964 -0.000001403 -0.000000948 22 6 -0.000000630 -0.000000986 -0.000000354 23 6 -0.000000312 0.000000393 0.000000306 24 6 0.000000642 0.000000941 0.000000816 25 6 0.000000409 0.000000354 0.000000169 26 6 0.000000608 0.000000224 0.000000107 27 6 0.000001591 0.000001534 0.000000674 28 6 0.000001590 0.000001991 0.000001272 29 6 0.000001574 0.000001244 0.000000362 30 6 0.000000722 0.000000036 -0.000000046 31 6 0.000000004 -0.000000244 -0.000000067 32 1 -0.000003152 0.000003236 0.000002985 33 1 -0.000002227 0.000000936 0.000001237 34 1 0.000000441 0.000000603 0.000000217 35 1 0.000000449 -0.000001864 -0.000001576 36 1 -0.000000952 -0.000003573 -0.000002294 37 1 -0.000001704 -0.000002370 -0.000001186 38 1 -0.000001722 -0.000001166 -0.000000440 39 1 0.000001198 0.000001903 0.000000972 40 1 0.000001369 0.000000641 0.000000165 41 1 0.000001654 0.000002137 0.000001057 42 1 0.000001747 0.000001621 0.000000676 43 1 0.000000448 -0.000000562 -0.000000555 44 1 -0.000001878 -0.000000994 -0.000000253 45 1 -0.000001799 -0.000000646 -0.000000028 46 1 0.000002967 -0.000000311 -0.000000999 47 1 0.000002986 -0.000001958 -0.000002134 48 1 0.000002928 -0.000000824 -0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000100 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= -1.96D-11 DEPred=-8.73D-12 R= 2.24D+00 Trust test= 2.24D+00 RLast= 6.71D-05 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00261 0.00315 0.00334 0.00386 0.00842 Eigenvalues --- 0.00996 0.01198 0.01377 0.01644 0.01668 Eigenvalues --- 0.01804 0.01878 0.02041 0.02063 0.02112 Eigenvalues --- 0.02125 0.02139 0.02170 0.02173 0.02180 Eigenvalues --- 0.02188 0.02199 0.02205 0.02215 0.02217 Eigenvalues --- 0.02227 0.02242 0.02244 0.02281 0.02427 Eigenvalues --- 0.02433 0.02498 0.02593 0.03262 0.04146 Eigenvalues --- 0.04549 0.04869 0.04910 0.05452 0.05518 Eigenvalues --- 0.05641 0.05697 0.05895 0.06173 0.07040 Eigenvalues --- 0.07229 0.08300 0.08530 0.09350 0.12536 Eigenvalues --- 0.14714 0.15291 0.15514 0.15897 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16025 0.16051 0.16116 0.16367 0.18299 Eigenvalues --- 0.19151 0.19940 0.21165 0.21977 0.22155 Eigenvalues --- 0.22680 0.22938 0.23105 0.23531 0.23622 Eigenvalues --- 0.23940 0.24679 0.24822 0.24934 0.25006 Eigenvalues --- 0.25017 0.25077 0.25756 0.25896 0.26042 Eigenvalues --- 0.26628 0.27538 0.29149 0.30242 0.30534 Eigenvalues --- 0.30885 0.33019 0.33876 0.34426 0.34489 Eigenvalues --- 0.34576 0.34652 0.34764 0.35009 0.35297 Eigenvalues --- 0.35361 0.35386 0.35391 0.35430 0.35443 Eigenvalues --- 0.35651 0.35899 0.35927 0.36184 0.36852 Eigenvalues --- 0.39801 0.40933 0.41289 0.41893 0.42321 Eigenvalues --- 0.42955 0.43529 0.45362 0.46152 0.46369 Eigenvalues --- 0.46539 0.46841 0.47037 0.47164 0.47407 Eigenvalues --- 0.47708 0.47864 0.48400 0.50585 0.51286 Eigenvalues --- 0.52013 0.52891 0.54008 0.55869 0.59003 Eigenvalues --- 0.64156 0.66432 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.15503422D-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= 2.61045310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 -0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 -0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 -0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 0.00000 0.00000 0.00000 0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 0.00000 0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 -0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 -0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A5 2.25571 -0.00000 0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A9 2.01258 0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A11 2.14980 -0.00000 0.00000 -0.00000 -0.00000 2.14980 A12 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A13 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A14 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A15 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A16 1.90727 0.00000 0.00000 -0.00000 -0.00000 1.90727 A17 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 0.00000 0.00000 -0.00000 -0.00000 1.93284 A19 1.91830 0.00000 0.00000 0.00000 0.00000 1.91830 A20 1.89895 -0.00000 0.00000 0.00000 0.00000 1.89895 A21 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0.03027 D103 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D104 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D105 -0.03106 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D106 3.09919 -0.00000 0.00000 -0.00000 -0.00000 3.09919 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D110 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D113 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D114 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D115 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D116 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D117 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D118 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D119 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D120 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D121 3.13144 0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.784387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996041 7.975366 6.694658 2 9 0 -2.036654 10.788278 2.824823 3 9 0 2.442090 9.510210 0.036105 4 8 0 1.048090 8.396543 4.482550 5 7 0 1.087744 11.140170 5.107576 6 7 0 2.084971 10.850270 5.968420 7 7 0 2.744836 12.432034 4.489419 8 7 0 -0.526546 7.362012 6.472482 9 7 0 3.815087 4.284360 11.924585 10 6 0 3.051683 11.652146 5.558095 11 6 0 1.500535 12.074885 4.231077 12 6 0 -0.147761 10.400165 5.136147 13 6 0 -0.088380 9.166229 4.192634 14 6 0 -1.387542 8.313685 4.363322 15 6 0 -1.368872 7.090660 3.439339 16 6 0 -1.516094 7.867551 5.791409 17 6 0 -2.201067 7.295122 8.054641 18 6 0 -0.886217 7.038907 7.760701 19 6 0 3.019062 4.755543 11.219836 20 6 0 0.114869 6.460425 8.663600 21 6 0 -0.087510 6.430206 10.051250 22 6 0 0.859736 5.869542 10.893228 23 6 0 2.038454 5.333144 10.354624 24 6 0 2.256441 5.367130 8.970456 25 6 0 1.300054 5.926967 8.136895 26 6 0 0.049263 9.649099 2.757728 27 6 0 1.190355 9.339215 2.018292 28 6 0 1.331654 9.823193 0.725403 29 6 0 0.367997 10.619997 0.122752 30 6 0 -0.775744 10.936127 0.850177 31 6 0 -0.914295 10.450025 2.141074 32 1 0 4.012287 11.679175 6.053979 33 1 0 0.868788 12.458163 3.442395 34 1 0 0.877235 7.968548 5.343912 35 1 0 -2.246356 8.943791 4.116349 36 1 0 -2.738779 7.101271 8.972078 37 1 0 -0.984153 6.866124 10.480958 38 1 0 0.700677 5.851199 11.966538 39 1 0 3.170932 4.952830 8.558362 40 1 0 1.460689 5.949685 7.064382 41 1 0 1.965612 8.728221 2.463813 42 1 0 0.514319 10.982069 -0.889159 43 1 0 -1.561645 11.555056 0.430093 44 1 0 -0.969818 11.060781 4.857023 45 1 0 -0.293862 10.073088 6.167016 46 1 0 -0.484284 6.483151 3.642693 47 1 0 -2.260364 6.477203 3.593929 48 1 0 -1.340834 7.403454 2.392298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879398 0.000000 3 F 8.733003 5.428587 0.000000 4 O 4.628801 4.240767 4.791072 0.000000 5 N 5.404823 3.885442 5.496439 2.814200 0.000000 6 N 5.882956 5.183998 6.092262 3.050198 1.348908 7 N 7.594908 5.323106 5.334859 4.377692 2.190201 8 N 2.554206 5.227346 7.406383 2.740358 4.329363 9 N 9.347038 12.623371 13.058736 8.941488 10.045504 10 C 7.168365 5.840225 5.954148 3.971163 2.078977 11 C 6.564639 4.018036 5.006183 3.714586 1.346231 12 C 4.052321 3.010111 5.788763 2.423169 1.440451 13 C 4.016562 2.880577 4.878354 1.402865 2.473223 14 C 2.852518 2.985287 5.901064 2.439955 3.830140 15 C 3.745329 3.807353 5.653287 2.938592 5.021604 16 C 1.737160 4.195505 7.175589 2.927111 4.237645 17 C 1.715887 6.291277 9.526933 4.952775 5.855413 18 C 2.542588 6.304299 8.766662 4.041162 5.268392 19 C 8.186938 11.507841 12.166167 7.907758 9.047274 20 C 3.981147 7.579622 9.441971 4.701130 5.957500 21 C 4.702529 8.661016 10.779074 6.013858 6.928557 22 C 6.076965 9.883431 11.560080 6.893330 7.829769 23 C 6.761865 10.151990 11.139239 6.696751 7.883965 24 C 6.290526 9.251396 9.849986 5.547860 7.043841 25 C 4.973169 7.936251 8.931219 4.417751 6.033186 26 C 5.251160 2.377663 3.626588 2.354052 2.970441 27 C 6.422959 3.628204 2.350562 2.642242 3.577380 28 C 7.601014 4.084660 1.343934 4.028882 4.582288 29 C 7.842244 3.621030 2.353932 4.941065 5.063308 30 C 6.917643 2.347548 3.612534 4.792702 4.651845 31 C 5.585046 1.357062 4.071789 3.681067 3.644804 32 H 7.952693 6.914538 6.586709 4.693775 3.120762 33 H 6.753488 3.407566 4.771637 4.196527 2.134919 34 H 4.102051 4.773619 5.744416 0.976890 3.187374 35 H 2.854392 2.261448 6.241053 3.359606 4.113737 36 H 2.452930 7.202482 10.606413 6.014479 6.774168 37 H 4.428789 8.666455 11.305985 6.515603 7.171712 38 H 6.780156 10.744240 12.599846 7.912619 8.669971 39 H 7.116225 9.697674 9.691739 5.742635 7.384496 40 H 4.909431 7.322380 7.939595 3.580951 5.559615 41 H 6.563904 4.515783 2.594669 2.242132 3.684784 42 H 8.881283 4.509843 2.595916 5.985409 6.026164 43 H 7.356389 2.558968 4.512927 5.762754 5.391683 44 H 4.123381 2.311328 6.106279 3.363085 2.074281 45 H 3.461303 3.836545 6.737235 2.729297 2.042036 46 H 4.224940 4.648966 5.543846 2.591254 5.128839 47 H 3.521397 4.384853 6.631012 3.926751 5.936684 48 H 4.645116 3.482568 4.929562 3.326009 5.218599 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386575 6.351346 0.000000 9 N 9.032186 11.082045 7.618868 0.000000 10 C 1.321327 1.358105 5.660838 9.767254 0.000000 11 C 2.204452 1.320068 5.598583 11.191046 2.084646 12 C 2.424946 3.593587 3.340605 9.959424 3.461495 13 C 3.273051 4.333667 2.940221 9.942473 4.231343 14 C 4.590092 5.835515 2.468917 10.023747 5.681508 15 C 5.697362 6.823161 3.159605 10.331900 6.696088 16 C 4.679274 6.378495 1.303317 8.881250 5.936513 17 C 5.946555 7.972492 2.304717 7.761138 7.266896 18 C 5.154291 7.278163 1.375960 6.857677 6.452946 19 C 8.099111 10.212846 6.473205 1.162902 8.922976 20 C 5.515073 7.746007 2.454642 5.390817 6.724805 21 C 6.397354 8.658989 3.724056 4.831595 7.570445 22 C 7.110738 9.361019 4.867468 3.508647 8.167422 23 C 7.048378 9.235466 5.076077 2.592518 7.997694 24 C 6.253515 8.380399 4.238449 3.511217 7.195696 25 C 5.436661 7.596536 2.857637 4.834268 6.518902 26 C 3.986910 4.243771 4.400195 11.269122 4.568236 27 C 4.322862 4.253047 5.166904 11.426960 4.620001 28 C 5.395516 4.792802 6.522211 12.738437 5.445961 29 C 6.096955 5.291561 7.192618 13.831341 6.149021 30 C 5.864082 5.279801 6.666837 13.710005 6.109531 31 C 4.878972 4.778318 5.333599 12.493982 5.371231 32 H 2.099750 2.149669 6.278060 9.443844 1.081383 33 H 3.231907 2.148603 6.090907 12.142458 3.144978 34 H 3.186370 4.913328 1.900568 8.093792 4.282872 35 H 5.081851 6.100738 3.318303 10.927943 6.122339 36 H 6.807754 8.864609 3.348124 7.720456 8.117586 37 H 6.756918 8.987950 4.064872 5.637577 7.964205 38 H 7.929968 10.168248 5.828660 3.486588 8.958033 39 H 6.531991 8.525043 4.881229 3.491882 7.341434 40 H 5.060296 7.092272 2.508808 5.651378 6.108865 41 H 4.098732 4.292843 4.913940 10.614832 4.393572 42 H 7.036384 6.000559 8.269340 14.830591 6.960913 43 H 6.668402 5.982725 7.427215 14.625171 6.898452 44 H 3.257491 3.976697 4.060430 10.897964 4.124765 45 H 2.510437 4.196741 2.738135 9.140155 3.749251 46 H 5.575106 6.821537 2.963426 9.586919 6.549072 47 H 6.606349 7.830321 3.474921 10.541323 7.671755 48 H 6.033683 6.810083 4.160852 11.277268 6.882432 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743954 2.547098 1.563262 0.000000 15 C 5.805414 3.914471 2.552469 1.532933 0.000000 16 C 5.407064 2.952259 2.506195 1.501664 2.481425 17 C 7.153155 4.730218 4.783261 3.914733 4.694185 18 C 6.596659 4.328008 4.230029 3.663136 4.348540 19 C 10.233350 8.882669 8.859566 8.893274 9.232707 20 C 7.286253 5.294662 5.229935 4.917743 5.467320 21 C 8.261883 6.318421 6.466004 6.131077 6.767234 22 C 9.126947 7.394970 7.527618 7.325556 7.875169 23 C 9.123500 7.595179 7.562148 7.517764 7.906953 24 C 8.247854 6.768571 6.539031 6.571643 6.834231 25 C 7.286460 5.577648 5.289400 5.211473 5.526697 26 C 3.187692 2.501957 1.520218 2.534890 3.003549 27 C 3.532212 3.554883 2.528409 3.632690 3.691208 28 C 4.169938 4.687880 3.803917 4.786135 4.703723 29 C 4.503074 5.044647 4.345764 5.136480 5.145161 30 C 4.231866 4.364762 3.844090 4.426475 4.673668 31 C 3.583250 3.092009 2.557180 3.118701 3.630078 32 H 3.128651 4.447953 5.157031 6.583539 7.539739 33 H 1.080752 2.852635 3.509396 4.807893 5.815257 34 H 4.299873 2.646987 1.921534 2.491965 3.072960 35 H 4.884270 2.750474 2.170751 1.093431 2.159263 36 H 8.073767 5.684227 5.842238 4.953425 5.699821 37 H 8.506813 6.461888 6.755435 6.299494 7.055694 38 H 9.960492 8.250284 8.487969 8.260350 8.861852 39 H 8.499370 7.238697 6.887338 7.047935 7.168301 40 H 6.748873 5.109988 4.581780 4.582209 4.738056 41 H 3.813093 3.795143 2.720212 3.876031 3.840838 42 H 5.327634 6.089440 5.430023 6.190792 6.117627 43 H 4.908630 5.047750 4.694009 5.099715 5.387351 44 H 2.742783 1.090917 2.192641 2.822192 4.234493 45 H 3.312840 1.091337 2.182384 2.746807 4.182194 46 H 5.962650 4.205550 2.767324 2.164726 1.092207 47 H 6.773799 4.714992 3.508108 2.174040 1.093154 48 H 5.768601 4.234667 2.813757 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611934 5.694785 0.000000 20 C 3.590198 2.535963 1.466984 4.227920 0.000000 21 C 4.717315 3.033422 2.501013 3.717644 1.402656 22 C 5.972032 4.411164 3.772068 2.451603 2.423884 23 C 6.315137 5.206997 4.265181 1.429618 2.798304 24 C 5.530865 4.942191 3.759608 2.452619 2.424003 25 C 4.147030 3.759848 2.481474 3.719106 1.402376 26 C 3.850646 6.217916 5.719961 10.216353 6.712024 27 C 4.871045 7.219251 6.525246 10.441391 7.321490 28 C 6.131771 8.519917 7.884580 11.775463 8.706534 29 C 6.577191 8.976066 8.528513 12.828299 9.503273 30 C 5.863450 8.197119 7.934473 12.654248 9.048462 31 C 4.511794 6.824916 6.573943 11.415882 7.714884 32 H 6.720149 7.863099 6.959908 8.695358 7.016789 33 H 5.681483 7.573231 7.148158 11.155386 7.987630 34 H 2.436899 4.156621 3.132868 7.031167 3.725045 35 H 2.120708 4.269696 4.331265 9.783945 5.693854 36 H 3.492678 1.080926 2.214341 6.611171 2.940943 37 H 4.824695 2.748077 2.727498 4.585436 2.162228 38 H 6.863815 5.080154 4.649511 2.670756 3.409359 39 H 6.174126 5.882044 4.631246 2.673094 3.409317 40 H 3.762965 4.024832 2.679409 4.595900 2.151647 41 H 4.892435 7.118451 6.248498 9.672635 6.856056 42 H 7.645443 10.047809 9.608856 13.844534 10.576390 43 H 6.507187 8.757262 8.636528 13.551192 9.826322 44 H 3.371678 5.091259 4.961230 9.805742 6.068759 45 H 2.549377 3.862338 3.478070 8.048772 4.410365 46 H 2.756479 4.803325 4.174734 8.524738 5.056581 47 H 2.704797 4.535467 4.423322 9.433499 5.598533 48 H 3.435122 5.728340 5.399937 10.195370 6.506735 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973421 9.007124 8.960869 7.861608 6.659893 27 C 8.638501 9.534802 9.287751 8.077536 7.006624 28 C 10.024859 10.919649 10.648098 9.417676 8.373278 29 C 10.785959 11.781842 11.637545 10.461392 9.333796 30 C 10.268239 11.366968 11.386291 10.302757 9.082779 31 C 8.911420 10.036345 10.117490 9.084595 7.830151 32 H 7.767765 8.191992 7.916038 7.171523 6.691983 33 H 8.995985 9.946102 9.995646 9.097681 8.054865 34 H 5.045419 5.933047 5.779361 4.671339 3.485338 35 H 6.797189 8.063802 8.385251 7.525293 6.151669 36 H 2.940096 4.261136 5.278225 5.287671 4.288203 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189346 8.969395 8.590503 7.329251 6.361906 42 H 11.864831 12.848420 12.675015 11.479310 10.375022 43 H 11.000174 12.151764 12.254355 11.216328 9.962906 44 H 7.014320 8.168966 8.489943 7.729601 6.501224 45 H 5.329207 6.429438 6.741129 6.042298 4.859147 46 H 6.421047 7.399539 7.262007 6.094435 4.867346 47 H 6.813259 7.961410 8.092942 7.109208 5.798092 48 H 7.821610 8.914102 8.894066 7.769117 6.492665 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387717 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540039 5.452108 6.246934 7.041460 7.110338 33 H 3.005201 3.443736 3.813051 3.827489 3.426466 34 H 3.193452 3.610613 4.997682 5.877927 5.633162 35 H 2.759199 4.045886 5.007396 5.058985 4.098778 36 H 7.272052 8.294675 9.590877 10.017189 9.193742 37 H 8.274126 9.080825 10.453614 11.100104 10.457547 38 H 9.982512 10.553371 11.938927 12.772133 12.312992 39 H 8.089939 8.120073 9.405245 10.541952 10.525788 40 H 5.850218 6.084819 7.429897 8.437537 8.275420 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727345 3.960876 4.888627 4.939369 4.013479 45 H 3.452643 4.466921 5.684707 6.104941 5.407941 46 H 3.330325 3.687845 4.792086 5.498170 5.264227 47 H 4.011799 4.751969 5.685655 6.010000 5.441900 48 H 2.666239 3.208422 3.971884 4.291514 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410370 0.000000 33 H 2.984198 4.160382 0.000000 34 H 4.430066 4.909327 4.875703 0.000000 35 H 2.818659 7.099812 4.744381 3.494972 0.000000 36 H 7.823395 8.663105 8.502249 5.195316 5.216844 37 H 9.077604 8.229702 9.178544 5.573988 6.813083 38 H 10.968003 8.938143 10.786160 6.955107 8.937258 39 H 9.385618 7.226584 9.370327 4.968732 8.062646 40 H 7.080436 6.352843 7.471910 2.715924 5.603369 41 H 3.370851 5.078021 4.009129 3.171220 4.529682 42 H 3.392097 7.805697 4.589865 6.932835 6.068857 43 H 2.137197 7.919104 3.974490 6.554143 4.569028 44 H 2.784329 5.161054 2.708196 3.634634 2.580657 45 H 4.090872 4.597304 3.803144 2.545202 3.048406 46 H 4.263316 7.282315 6.129576 2.637098 3.063331 47 H 4.439144 8.512256 6.751773 3.889868 2.521344 48 H 3.086526 7.768243 5.615623 3.735129 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326096 0.000000 38 H 4.728565 2.464888 0.000000 39 H 6.301717 4.962036 4.304055 0.000000 40 H 4.754049 4.300012 4.961698 2.480046 0.000000 41 H 8.193642 8.743176 10.008951 7.269794 5.398189 42 H 11.085452 12.184662 13.843031 11.518029 9.459351 43 H 9.705017 11.105830 13.066815 11.491538 9.196112 44 H 5.978346 7.015981 8.970813 8.255470 6.074792 45 H 4.762110 5.419521 7.242093 6.628753 4.570139 46 H 5.819550 6.867198 8.431482 6.313976 3.971833 47 H 5.435331 7.015065 8.902821 7.514538 5.115521 48 H 6.733430 8.114331 9.911778 8.023836 5.638293 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956667 2.525543 0.000000 44 H 4.448037 5.935274 4.493582 0.000000 45 H 4.541762 7.160239 6.059356 1.774411 0.000000 46 H 3.525916 6.463370 6.099650 4.760781 4.392735 47 H 4.919666 6.934750 6.023509 4.926469 4.839245 48 H 3.562682 5.197696 4.597261 4.425897 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333914 0.0738607 0.0661334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307410868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763631037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000009 -0.000016 0.000020 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1102 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 91. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2390 71. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 -0.000003217 -0.000002243 2 9 -0.000000469 -0.000001512 -0.000000851 3 9 0.000002399 0.000003179 0.000001625 4 8 0.000000654 0.000000914 0.000000625 5 7 -0.000002286 0.000000476 0.000001129 6 7 -0.000002497 0.000001669 0.000001524 7 7 -0.000002951 0.000002300 0.000002550 8 7 0.000000474 -0.000000935 -0.000000860 9 7 -0.000000247 0.000001708 0.000001215 10 6 -0.000002606 0.000002465 0.000002421 11 6 -0.000002425 0.000001447 0.000001506 12 6 -0.000001430 -0.000000268 0.000000088 13 6 0.000000213 -0.000000177 -0.000000118 14 6 0.000000972 -0.000001123 -0.000001145 15 6 0.000002540 -0.000001187 -0.000001447 16 6 0.000000208 -0.000001874 -0.000001318 17 6 -0.000000574 -0.000002929 -0.000001776 18 6 -0.000000122 -0.000001576 -0.000001299 19 6 -0.000000266 0.000001025 0.000000813 20 6 -0.000000183 -0.000000918 -0.000000523 21 6 -0.000000982 -0.000001447 -0.000000629 22 6 -0.000001069 -0.000000707 -0.000000298 23 6 -0.000000147 0.000000440 0.000000408 24 6 0.000000572 0.000000941 0.000000415 25 6 0.000000796 0.000000169 -0.000000014 26 6 0.000000667 0.000000410 0.000000021 27 6 0.000001371 0.000001570 0.000000739 28 6 0.000001966 0.000001943 0.000000758 29 6 0.000001424 0.000001258 0.000000550 30 6 0.000000729 0.000000045 -0.000000173 31 6 0.000000521 -0.000000433 -0.000000456 32 1 -0.000003228 0.000003185 0.000003046 33 1 -0.000002296 0.000000933 0.000001200 34 1 0.000000655 0.000000476 0.000000239 35 1 0.000000455 -0.000002054 -0.000001526 36 1 -0.000000915 -0.000003590 -0.000002232 37 1 -0.000001663 -0.000002292 -0.000001226 38 1 -0.000001674 -0.000001143 -0.000000384 39 1 0.000001272 0.000001839 0.000000981 40 1 0.000001282 0.000000655 0.000000107 41 1 0.000001701 0.000002180 0.000001079 42 1 0.000001798 0.000001603 0.000000673 43 1 0.000000422 -0.000000564 -0.000000491 44 1 -0.000001925 -0.000001067 -0.000000257 45 1 -0.000001850 -0.000000779 -0.000000066 46 1 0.000002966 -0.000000308 -0.000000989 47 1 0.000003021 -0.000001916 -0.000002094 48 1 0.000002950 -0.000000814 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000057 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= 5.18D-11 DEPred=-2.78D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00262 0.00319 0.00359 0.00405 0.00836 Eigenvalues --- 0.01002 0.01201 0.01382 0.01621 0.01660 Eigenvalues --- 0.01802 0.01877 0.02033 0.02063 0.02121 Eigenvalues --- 0.02125 0.02144 0.02168 0.02171 0.02185 Eigenvalues --- 0.02190 0.02199 0.02207 0.02216 0.02217 Eigenvalues --- 0.02227 0.02242 0.02245 0.02281 0.02429 Eigenvalues --- 0.02434 0.02501 0.02600 0.03257 0.04136 Eigenvalues --- 0.04546 0.04865 0.04935 0.05445 0.05535 Eigenvalues --- 0.05647 0.05776 0.05852 0.06181 0.07109 Eigenvalues --- 0.07242 0.08293 0.08427 0.09327 0.12533 Eigenvalues --- 0.14589 0.15201 0.15513 0.15897 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16026 0.16050 0.16121 0.16355 0.18147 Eigenvalues --- 0.19145 0.19867 0.21217 0.21979 0.22156 Eigenvalues --- 0.22867 0.22976 0.23073 0.23532 0.23637 Eigenvalues --- 0.23933 0.24685 0.24839 0.24935 0.24993 Eigenvalues --- 0.25025 0.25083 0.25827 0.25879 0.26053 Eigenvalues --- 0.26725 0.27226 0.29158 0.30287 0.30511 Eigenvalues --- 0.30845 0.33045 0.33859 0.34429 0.34491 Eigenvalues --- 0.34609 0.34647 0.34787 0.35014 0.35301 Eigenvalues --- 0.35360 0.35387 0.35391 0.35430 0.35444 Eigenvalues --- 0.35654 0.35900 0.35928 0.36218 0.36890 Eigenvalues --- 0.39850 0.41021 0.41231 0.41957 0.42321 Eigenvalues --- 0.42941 0.43643 0.45364 0.46185 0.46433 Eigenvalues --- 0.46533 0.46832 0.47081 0.47152 0.47474 Eigenvalues --- 0.47705 0.47865 0.48372 0.50602 0.51176 Eigenvalues --- 0.51889 0.52821 0.54043 0.55819 0.58974 Eigenvalues --- 0.64101 0.66675 1.26241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.41289774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61685463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 -0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 -0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 -0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 0.00000 0.00000 -0.00000 -0.00000 2.04233 R18 2.93750 -0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 -0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 -0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04265 0.00000 0.00000 0.00000 0.00000 2.04266 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 -0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 0.00000 0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 -0.00000 0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A16 1.90727 -0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 -0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A22 1.92993 0.00000 0.00000 0.00000 0.00000 1.92994 A23 1.87128 0.00000 0.00000 0.00000 0.00000 1.87128 A24 1.91228 -0.00000 0.00000 -0.00000 -0.00000 1.91228 A25 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A26 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A27 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A28 1.91453 -0.00000 0.00000 -0.00000 -0.00000 1.91453 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A31 1.91048 -0.00000 0.00000 -0.00000 -0.00000 1.91048 A32 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A33 1.91921 0.00000 0.00000 -0.00000 -0.00000 1.91921 A34 1.93110 -0.00000 0.00000 -0.00000 -0.00000 1.93110 A35 1.92768 -0.00000 0.00000 -0.00000 -0.00000 1.92768 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89307 -0.00000 0.00000 0.00000 0.00000 1.89307 A38 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A39 1.98143 0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A41 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A42 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24635 0.00000 0.00000 -0.00000 -0.00000 2.24635 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08340 0.00000 0.00000 0.00000 0.00000 2.08340 A47 2.20931 -0.00000 0.00000 -0.00000 -0.00000 2.20931 A48 2.11640 0.00000 0.00000 0.00000 0.00000 2.11640 A49 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A50 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A51 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10732 A52 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A53 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A54 2.08960 0.00000 0.00000 -0.00000 -0.00000 2.08960 A55 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A56 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A57 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A58 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A59 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A60 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A61 2.09069 -0.00000 0.00000 -0.00000 -0.00000 2.09069 A62 2.10254 0.00000 0.00000 0.00000 0.00000 2.10254 A63 2.10677 -0.00000 0.00000 -0.00000 -0.00000 2.10677 A64 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08121 A65 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A66 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A67 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A68 2.04640 -0.00000 0.00000 -0.00000 -0.00000 2.04640 A69 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A70 2.08630 -0.00000 0.00000 0.00000 0.00000 2.08630 A71 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A72 2.07231 0.00000 0.00000 -0.00000 -0.00000 2.07231 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A75 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A78 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A79 2.12051 0.00000 0.00000 0.00000 0.00000 2.12051 A80 2.08078 -0.00000 0.00000 -0.00000 -0.00000 2.08078 A81 2.08417 -0.00000 0.00000 -0.00000 -0.00000 2.08417 A82 2.05378 0.00000 0.00000 -0.00000 -0.00000 2.05378 A83 2.14518 0.00000 0.00000 0.00000 0.00000 2.14518 A84 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 A85 3.14356 -0.00000 0.00000 -0.00000 -0.00000 3.14356 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00003 D2 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D3 0.00790 -0.00000 0.00000 0.00000 0.00000 0.00790 D4 -3.10773 0.00000 0.00000 0.00000 0.00000 -3.10772 D5 1.24368 -0.00000 0.00000 0.00001 0.00001 1.24369 D6 -0.87013 0.00000 0.00000 0.00001 0.00001 -0.87012 D7 -2.97545 -0.00000 0.00000 0.00001 0.00001 -2.97544 D8 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D9 3.05715 0.00000 0.00000 0.00000 0.00000 3.05716 D10 -0.01219 0.00000 0.00000 0.00000 0.00000 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0.03027 -0.00000 0.00000 -0.00000 -0.00000 0.03027 D103 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D104 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D105 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03106 D106 3.09919 0.00000 0.00000 0.00000 0.00000 3.09919 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D110 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D113 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D114 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D115 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D117 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D118 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D119 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D120 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D121 3.13145 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D122 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.825992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996029 7.975390 6.694664 2 9 0 -2.036656 10.788267 2.824817 3 9 0 2.442099 9.510216 0.036109 4 8 0 1.048096 8.396555 4.482561 5 7 0 1.087726 11.140183 5.107582 6 7 0 2.084946 10.850298 5.968437 7 7 0 2.744811 12.432059 4.489436 8 7 0 -0.526543 7.362004 6.472476 9 7 0 3.815075 4.284318 11.924571 10 6 0 3.051656 11.652181 5.558119 11 6 0 1.500516 12.074898 4.231082 12 6 0 -0.147774 10.400168 5.136145 13 6 0 -0.088377 9.166230 4.192635 14 6 0 -1.387534 8.313679 4.363317 15 6 0 -1.368852 7.090651 3.439338 16 6 0 -1.516089 7.867548 5.791405 17 6 0 -2.201054 7.295148 8.054648 18 6 0 -0.886210 7.038914 7.760699 19 6 0 3.019053 4.755510 11.219824 20 6 0 0.114874 6.460426 8.663597 21 6 0 -0.087480 6.430254 10.051252 22 6 0 0.859763 5.869580 10.893227 23 6 0 2.038451 5.333124 10.354615 24 6 0 2.256413 5.367063 8.970442 25 6 0 1.300030 5.926912 8.136884 26 6 0 0.049268 9.649099 2.757729 27 6 0 1.190363 9.339219 2.018295 28 6 0 1.331661 9.823194 0.725405 29 6 0 0.368001 10.619991 0.122749 30 6 0 -0.775743 10.936116 0.850172 31 6 0 -0.914293 10.450017 2.141069 32 1 0 4.012253 11.679221 6.054014 33 1 0 0.868774 12.458166 3.442391 34 1 0 0.877238 7.968551 5.343917 35 1 0 -2.246352 8.943778 4.116339 36 1 0 -2.738761 7.101308 8.972090 37 1 0 -0.984098 6.866220 10.480963 38 1 0 0.700724 5.851274 11.966541 39 1 0 3.170881 4.952718 8.558343 40 1 0 1.460644 5.949595 7.064366 41 1 0 1.965623 8.728232 2.463820 42 1 0 0.514323 10.982059 -0.889163 43 1 0 -1.561648 11.555039 0.430085 44 1 0 -0.969834 11.060777 4.857017 45 1 0 -0.293877 10.073090 6.167014 46 1 0 -0.484263 6.483146 3.642700 47 1 0 -2.260343 6.477190 3.593926 48 1 0 -1.340810 7.403441 2.392296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879384 0.000000 3 F 8.732999 5.428586 0.000000 4 O 4.628793 4.240766 4.791076 0.000000 5 N 5.404793 3.885437 5.496449 2.814199 0.000000 6 N 5.882924 5.183994 6.092281 3.050203 1.348908 7 N 7.594878 5.323104 5.334878 4.377692 2.190201 8 N 2.554206 5.227345 7.406380 2.740356 4.329369 9 N 9.347036 12.623376 13.058736 8.941487 10.045529 10 C 7.168334 5.840223 5.954172 3.971169 2.078977 11 C 6.564611 4.018033 5.006193 3.714584 1.346232 12 C 4.052294 3.010105 5.788767 2.423168 1.440450 13 C 4.016551 2.880576 4.878355 1.402865 2.473224 14 C 2.852520 2.985285 5.901061 2.439956 3.830139 15 C 3.745346 3.807356 5.653283 2.938595 5.021606 16 C 1.737160 4.195502 7.175587 2.927110 4.237642 17 C 1.715888 6.291267 9.526928 4.952765 5.855388 18 C 2.542588 6.304293 8.766656 4.041154 5.268383 19 C 8.186936 11.507845 12.166165 7.907756 9.047297 20 C 3.981146 7.579620 9.441967 4.701124 5.957500 21 C 4.702529 8.661000 10.779054 6.013833 6.928521 22 C 6.076964 9.883419 11.560062 6.893310 7.829745 23 C 6.761863 10.151992 11.139236 6.696748 7.883982 24 C 6.290523 9.251410 9.850000 5.547876 7.043893 25 C 4.973166 7.936265 8.931233 4.417769 6.033236 26 C 5.251152 2.377663 3.626588 2.354054 2.970443 27 C 6.422954 3.628204 2.350562 2.642246 3.577387 28 C 7.601008 4.084660 1.343934 4.028886 4.582296 29 C 7.842236 3.621030 2.353931 4.941068 5.063315 30 C 6.917633 2.347548 3.612534 4.792704 4.651849 31 C 5.585036 1.357063 4.071788 3.681068 3.644805 32 H 7.952660 6.914536 6.586740 4.693782 3.120762 33 H 6.753462 3.407563 4.771637 4.196522 2.134919 34 H 4.102043 4.773619 5.744419 0.976891 3.187382 35 H 2.854391 2.261447 6.241050 3.359607 4.113737 36 H 2.452932 7.202470 10.606408 6.014468 6.774137 37 H 4.428790 8.666424 11.305950 6.515564 7.171641 38 H 6.780157 10.744220 12.599819 7.912590 8.669927 39 H 7.116222 9.697700 9.691768 5.742667 7.384579 40 H 4.909426 7.322406 7.939627 3.580996 5.559701 41 H 6.563901 4.515783 2.594669 2.242137 3.684791 42 H 8.881275 4.509844 2.595915 5.985412 6.026171 43 H 7.356377 2.558967 4.512927 5.762755 5.391685 44 H 4.123351 2.311322 6.106282 3.363085 2.074281 45 H 3.461268 3.836539 6.737239 2.729294 2.042036 46 H 4.224955 4.648969 5.543847 2.591259 5.128842 47 H 3.521422 4.384854 6.631008 3.926754 5.936684 48 H 4.645131 3.482574 4.929555 3.326011 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386585 6.351352 0.000000 9 N 9.032218 11.082075 7.618867 0.000000 10 C 1.321327 1.358105 5.660846 9.767288 0.000000 11 C 2.204452 1.320068 5.598588 11.191072 2.084647 12 C 2.424946 3.593586 3.340612 9.959444 3.461495 13 C 3.273055 4.333669 2.940221 9.942477 4.231348 14 C 4.590094 5.835516 2.468916 10.023745 5.681510 15 C 5.697369 6.823165 3.159596 10.331882 6.696095 16 C 4.679272 6.378492 1.303317 8.881248 5.936511 17 C 5.946525 7.972464 2.304718 7.761135 7.266867 18 C 5.154281 7.278152 1.375960 6.857675 6.452936 19 C 8.099139 10.212872 6.473204 1.162902 8.923006 20 C 5.515074 7.746006 2.454642 5.390815 6.724805 21 C 6.397311 8.658945 3.724053 4.831594 7.570398 22 C 7.110709 9.360988 4.867465 3.508646 8.167389 23 C 7.048399 9.235484 5.076076 2.592518 7.997715 24 C 6.253583 8.380461 4.238451 3.511217 7.195767 25 C 5.436725 7.596592 2.857641 4.834267 6.518966 26 C 3.986917 4.243775 4.400194 11.269125 4.568244 27 C 4.322877 4.253059 5.166902 11.426961 4.620017 28 C 5.395532 4.792818 6.522209 12.738438 5.445981 29 C 6.096967 5.291576 7.192616 13.831344 6.149038 30 C 5.864090 5.279810 6.666835 13.710009 6.109542 31 C 4.878976 4.778322 5.333598 12.493986 5.371236 32 H 2.099750 2.149670 6.278069 9.443882 1.081383 33 H 3.231907 2.148604 6.090911 12.142481 3.144978 34 H 3.186384 4.913336 1.900564 8.093792 4.282885 35 H 5.081853 6.100739 3.318303 10.927944 6.122342 36 H 6.807716 8.864573 3.348125 7.720450 8.117547 37 H 6.756833 8.987866 4.064865 5.637578 7.964115 38 H 7.929915 10.168192 5.828656 3.486588 8.957972 39 H 6.532099 8.525145 4.881233 3.491881 7.341550 40 H 5.060405 7.092369 2.508813 5.651379 6.108976 41 H 4.098749 4.292854 4.913939 10.614832 4.393591 42 H 7.036398 6.000575 8.269337 14.830593 6.960932 43 H 6.668407 5.982732 7.427212 14.625175 6.898459 44 H 3.257489 3.976697 4.060436 10.897985 4.124765 45 H 2.510435 4.196741 2.738143 9.140177 3.749250 46 H 5.575114 6.821543 2.963412 9.586894 6.549082 47 H 6.606353 7.830324 3.474911 10.541302 7.671761 48 H 6.033689 6.810088 4.160843 11.277249 6.882440 11 12 13 14 15 11 C 0.000000 12 C 2.518078 0.000000 13 C 3.314575 1.554459 0.000000 14 C 4.743953 2.547098 1.563261 0.000000 15 C 5.805416 3.914472 2.552470 1.532933 0.000000 16 C 5.407061 2.952256 2.506193 1.501664 2.481425 17 C 7.153131 4.730197 4.783251 3.914734 4.694195 18 C 6.596650 4.328002 4.230023 3.663135 4.348538 19 C 10.233372 8.882686 8.859569 8.893271 9.232690 20 C 7.286253 5.294664 5.229932 4.917741 5.467312 21 C 8.261846 6.318396 6.465984 6.131071 6.767233 22 C 9.126922 7.394954 7.527603 7.325551 7.875164 23 C 9.123516 7.595192 7.562149 7.517761 7.906938 24 C 8.247907 6.768611 6.539048 6.571643 6.834209 25 C 7.286509 5.577687 5.289419 5.211474 5.526677 26 C 3.187693 2.501958 1.520219 2.534889 3.003550 27 C 3.532217 3.554886 2.528410 3.632688 3.691207 28 C 4.169947 4.687884 3.803918 4.786132 4.703721 29 C 4.503082 5.044649 4.345765 5.136477 5.145159 30 C 4.231871 4.364763 3.844090 4.426472 4.673667 31 C 3.583252 3.092008 2.557180 3.118699 3.630078 32 H 3.128652 4.447953 5.157036 6.583543 7.539748 33 H 1.080752 2.852635 3.509394 4.807890 5.815256 34 H 4.299879 2.646994 1.921535 2.491964 3.072955 35 H 4.884271 2.750474 2.170751 1.093430 2.159263 36 H 8.073736 5.684203 5.842227 4.953427 5.699834 37 H 8.506741 6.461835 6.755400 6.299483 7.055699 38 H 9.960446 8.250254 8.487946 8.260343 8.861850 39 H 8.499456 7.238758 6.887369 7.047940 7.168274 40 H 6.748957 5.110054 4.581818 4.582214 4.738026 41 H 3.813098 3.795147 2.720214 3.876030 3.840837 42 H 5.327643 6.089442 5.430023 6.190788 6.117625 43 H 4.908633 5.047749 4.694009 5.099711 5.387350 44 H 2.742784 1.090917 2.192641 2.822191 4.234493 45 H 3.312841 1.091337 2.182383 2.746804 4.182192 46 H 5.962653 4.205552 2.767326 2.164726 1.092207 47 H 6.773799 4.714991 3.508108 2.174040 1.093154 48 H 5.768602 4.234668 2.813758 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371450 0.000000 19 C 7.727874 6.611930 5.694784 0.000000 20 C 3.590197 2.535961 1.466984 4.227919 0.000000 21 C 4.717312 3.033424 2.501013 3.717644 1.402656 22 C 5.972029 4.411165 3.772068 2.451602 2.423884 23 C 6.315136 5.206994 4.265180 1.429617 2.798303 24 C 5.530865 4.942186 3.759607 2.452619 2.424002 25 C 4.147031 3.759844 2.481473 3.719105 1.402377 26 C 3.850644 6.217909 5.719956 10.216354 6.712020 27 C 4.871044 7.219245 6.525241 10.441391 7.321487 28 C 6.131769 8.519911 7.884575 11.775464 8.706530 29 C 6.577188 8.976059 8.528507 12.828300 9.503269 30 C 5.863447 8.197111 7.934468 12.654251 9.048459 31 C 4.511791 6.824907 6.573937 11.415884 7.714881 32 H 6.720147 7.863067 6.959897 8.695390 7.016788 33 H 5.681480 7.573210 7.148150 11.155405 7.987630 34 H 2.436896 4.156611 3.132859 7.031166 3.725039 35 H 2.120708 4.269697 4.331265 9.783945 5.693854 36 H 3.492678 1.080926 2.214341 6.611165 2.940940 37 H 4.824689 2.748084 2.727497 4.585437 2.162228 38 H 6.863812 5.080157 4.649511 2.670755 3.409359 39 H 6.174129 5.882038 4.631246 2.673093 3.409317 40 H 3.762966 4.024823 2.679407 4.595901 2.151647 41 H 4.892435 7.118447 6.248494 9.672634 6.856052 42 H 7.645440 10.047803 9.608850 13.844535 10.576386 43 H 6.507182 8.757253 8.636522 13.551195 9.826318 44 H 3.371674 5.091238 4.961224 9.805760 6.068762 45 H 2.549372 3.862311 3.478062 8.048792 4.410368 46 H 2.756478 4.803333 4.174729 8.524715 5.056569 47 H 2.704797 4.535484 4.423322 9.433479 5.598526 48 H 3.435122 5.728348 5.399934 10.195352 6.506727 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791480 2.429045 1.401640 0.000000 25 C 2.417301 2.791873 2.411676 1.386693 0.000000 26 C 7.973402 9.007108 8.960869 7.861624 6.659909 27 C 8.638481 9.534785 9.287749 8.077552 7.006639 28 C 10.024840 10.919632 10.648097 9.417691 8.373293 29 C 10.785941 11.781826 11.637544 10.461406 9.333810 30 C 10.268221 11.366954 11.386292 10.302772 9.082793 31 C 8.911403 10.036331 10.117491 9.084610 7.830166 32 H 7.767713 8.191954 7.916060 7.171602 6.692052 33 H 8.995953 9.946080 9.995659 9.097727 8.054906 34 H 5.045397 5.933029 5.779358 4.671354 3.485356 35 H 6.797185 8.063799 8.385252 7.525297 6.151673 36 H 2.940101 4.261138 5.278219 5.287662 4.288194 37 H 1.085653 2.136135 3.391482 3.876862 3.405033 38 H 2.150538 1.085186 2.157845 3.410460 3.877004 39 H 3.876700 3.410805 2.157243 1.085246 2.150991 40 H 3.398412 3.876550 3.397003 2.146093 1.084714 41 H 8.189326 8.969377 8.590501 7.329267 6.361923 42 H 11.864812 12.848404 12.675014 11.479324 10.375036 43 H 11.000156 12.151750 12.254356 11.216342 9.962919 44 H 7.014297 8.168952 8.489957 7.729639 6.501260 45 H 5.329180 6.429423 6.741145 6.042341 4.859189 46 H 6.421041 7.399528 7.261986 6.094406 4.867318 47 H 6.813266 7.961410 8.092925 7.109176 5.798062 48 H 7.821607 8.914095 8.894051 7.769096 6.492647 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397245 1.386328 32 H 5.540049 5.452128 6.246958 7.041480 7.110351 33 H 3.005197 3.443734 3.813051 3.827491 3.426467 34 H 3.193453 3.610615 4.997685 5.877929 5.633164 35 H 2.759198 4.045884 5.007393 5.058981 4.098774 36 H 7.272044 8.294668 9.590871 10.017181 9.193734 37 H 8.274093 9.080791 10.453581 11.100070 10.457514 38 H 9.982489 10.553346 11.938901 12.772109 12.312970 39 H 8.089968 8.120103 9.405274 10.541981 10.525816 40 H 5.850251 6.084854 7.429929 8.437566 8.275448 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166026 43 H 3.412563 3.873736 3.384928 2.166175 1.084981 44 H 2.727346 3.960878 4.888631 4.939371 4.013480 45 H 3.452643 4.466923 5.684710 6.104942 5.407940 46 H 3.330328 3.687847 4.792088 5.498171 5.264230 47 H 4.011799 4.751967 5.685652 6.009996 5.441897 48 H 2.666240 3.208419 3.971879 4.291511 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410377 0.000000 33 H 2.984197 4.160383 0.000000 34 H 4.430067 4.909341 4.875706 0.000000 35 H 2.818657 7.099815 4.744380 3.494972 0.000000 36 H 7.823386 8.663062 8.502223 5.195305 5.216845 37 H 9.077571 8.229604 9.178480 5.573952 6.813074 38 H 10.967981 8.938073 10.786120 6.955082 8.937254 39 H 9.385646 7.226715 9.370401 4.968761 8.062653 40 H 7.080465 6.352963 7.471982 2.715970 5.603375 41 H 3.370850 5.078044 4.009126 3.171224 4.529681 42 H 3.392097 7.805719 4.589868 6.932837 6.068852 43 H 2.137197 7.919114 3.974491 6.554144 4.569023 44 H 2.784328 5.161053 2.708199 3.634640 2.580657 45 H 4.090870 4.597302 3.803145 2.545207 3.048405 46 H 4.263319 7.282327 6.129575 2.637092 3.063331 47 H 4.439144 8.512263 6.751771 3.889864 2.521342 48 H 3.086528 7.768253 5.615622 3.735124 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326114 0.000000 38 H 4.728571 2.464890 0.000000 39 H 6.301705 4.962037 4.304055 0.000000 40 H 4.754035 4.300011 4.961699 2.480048 0.000000 41 H 8.193637 8.743142 10.008924 7.269826 5.398227 42 H 11.085445 12.184628 13.843006 11.518057 9.459379 43 H 9.705007 11.105798 13.066793 11.491564 9.196138 44 H 5.978321 7.015931 8.970786 8.255526 6.074850 45 H 4.762079 5.419463 7.242063 6.628817 4.570208 46 H 5.819560 6.867199 8.431476 6.313940 3.971793 47 H 5.435352 7.015085 8.902829 7.514496 5.115472 48 H 6.733442 8.114332 9.911773 8.023810 5.638267 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525544 0.000000 44 H 4.448041 5.935276 4.493581 0.000000 45 H 4.541765 7.160240 6.059354 1.774411 0.000000 46 H 3.525919 6.463372 6.099652 4.760782 4.392733 47 H 4.919666 6.934746 6.023505 4.926467 4.839242 48 H 3.562679 5.197692 4.597261 4.425899 4.740420 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333914 0.0738605 0.0661336 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307335417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763555506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000004 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3274. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2398 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2196 1150. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000009 -0.000003493 -0.000002166 2 9 -0.000000169 -0.000001627 -0.000001233 3 9 0.000002666 0.000003098 0.000001427 4 8 0.000000856 0.000000807 0.000000010 5 7 -0.000002064 0.000001176 0.000000854 6 7 -0.000002136 0.000001367 0.000001801 7 7 -0.000002970 0.000002601 0.000002348 8 7 0.000000488 -0.000001161 -0.000000821 9 7 -0.000000368 0.000001676 0.000001105 10 6 -0.000003162 0.000002153 0.000002446 11 6 -0.000002267 0.000001167 0.000001656 12 6 -0.000001733 -0.000000884 0.000000077 13 6 0.000000594 0.000000540 -0.000000096 14 6 0.000000455 -0.000002218 -0.000000888 15 6 0.000002699 -0.000000704 -0.000001134 16 6 0.000000167 -0.000001226 -0.000001533 17 6 -0.000000748 -0.000002690 -0.000002135 18 6 -0.000000173 -0.000001734 -0.000000640 19 6 -0.000000265 0.000001292 0.000000820 20 6 0.000000027 -0.000001010 -0.000000678 21 6 -0.000001020 -0.000001399 -0.000000793 22 6 -0.000000578 -0.000001017 -0.000000427 23 6 -0.000000295 0.000000391 0.000000329 24 6 0.000000713 0.000000905 0.000000991 25 6 0.000000489 0.000000329 0.000000038 26 6 0.000000584 0.000000211 0.000000190 27 6 0.000001727 0.000001524 0.000000531 28 6 0.000001533 0.000002038 0.000001250 29 6 0.000001596 0.000001212 0.000000392 30 6 0.000000812 0.000000016 -0.000000109 31 6 -0.000000133 -0.000000118 -0.000000060 32 1 -0.000003204 0.000003221 0.000002976 33 1 -0.000002288 0.000000929 0.000001200 34 1 0.000000442 0.000000595 0.000000285 35 1 0.000000491 -0.000001848 -0.000001573 36 1 -0.000000912 -0.000003583 -0.000002311 37 1 -0.000001718 -0.000002365 -0.000001209 38 1 -0.000001746 -0.000001161 -0.000000418 39 1 0.000001224 0.000001907 0.000000928 40 1 0.000001373 0.000000663 0.000000059 41 1 0.000001674 0.000002108 0.000001107 42 1 0.000001733 0.000001615 0.000000715 43 1 0.000000452 -0.000000566 -0.000000549 44 1 -0.000001940 -0.000000941 -0.000000282 45 1 -0.000001811 -0.000000643 0.000000088 46 1 0.000002982 -0.000000336 -0.000001009 47 1 0.000003009 -0.000001967 -0.000002152 48 1 0.000002926 -0.000000851 -0.000001404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003583 RMS 0.000001521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000113 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= 2.23D-11 DEPred=-1.83D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00259 0.00327 0.00373 0.00401 0.00843 Eigenvalues --- 0.00987 0.01194 0.01392 0.01645 0.01670 Eigenvalues --- 0.01807 0.01878 0.02036 0.02063 0.02107 Eigenvalues --- 0.02125 0.02140 0.02170 0.02174 0.02179 Eigenvalues --- 0.02188 0.02199 0.02208 0.02215 0.02217 Eigenvalues --- 0.02226 0.02242 0.02244 0.02285 0.02432 Eigenvalues --- 0.02447 0.02501 0.02595 0.03266 0.04160 Eigenvalues --- 0.04542 0.04864 0.04881 0.05456 0.05503 Eigenvalues --- 0.05635 0.05711 0.05895 0.06179 0.06973 Eigenvalues --- 0.07272 0.08294 0.08574 0.09327 0.12530 Eigenvalues --- 0.14691 0.15242 0.15485 0.15894 0.15984 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16026 0.16049 0.16137 0.16369 0.18319 Eigenvalues --- 0.19113 0.19992 0.21165 0.21973 0.22135 Eigenvalues --- 0.22669 0.22978 0.23155 0.23525 0.23698 Eigenvalues --- 0.24014 0.24682 0.24826 0.24931 0.25003 Eigenvalues --- 0.25032 0.25081 0.25741 0.25892 0.26114 Eigenvalues --- 0.26697 0.27536 0.29186 0.30312 0.30536 Eigenvalues --- 0.30840 0.33123 0.33901 0.34428 0.34493 Eigenvalues --- 0.34600 0.34634 0.34777 0.35009 0.35300 Eigenvalues --- 0.35360 0.35387 0.35393 0.35431 0.35451 Eigenvalues --- 0.35652 0.35897 0.35927 0.36224 0.36938 Eigenvalues --- 0.39764 0.41073 0.41198 0.42144 0.42328 Eigenvalues --- 0.42964 0.43522 0.45364 0.46331 0.46382 Eigenvalues --- 0.46524 0.46876 0.47052 0.47172 0.47477 Eigenvalues --- 0.47680 0.47885 0.48410 0.50515 0.50602 Eigenvalues --- 0.51988 0.52769 0.54019 0.55805 0.58971 Eigenvalues --- 0.64122 0.66694 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.60268850D-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= 2.59258208D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95414 0.00000 0.00000 0.00000 0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A5 2.25571 0.00000 0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A9 2.01258 0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A11 2.14980 -0.00000 0.00000 -0.00000 -0.00000 2.14980 A12 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A13 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A14 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A15 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A16 1.90727 0.00000 0.00000 -0.00000 -0.00000 1.90727 A17 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 0.00000 0.00000 -0.00000 -0.00000 1.93284 A19 1.91830 0.00000 0.00000 0.00000 0.00000 1.91830 A20 1.89895 -0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.535915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996044 7.975359 6.694657 2 9 0 -2.036651 10.788284 2.824826 3 9 0 2.442085 9.510204 0.036102 4 8 0 1.048088 8.396540 4.482550 5 7 0 1.087749 11.140168 5.107575 6 7 0 2.084977 10.850264 5.968416 7 7 0 2.744841 12.432030 4.489416 8 7 0 -0.526547 7.362015 6.472483 9 7 0 3.815090 4.284369 11.924587 10 6 0 3.051690 11.652140 5.558091 11 6 0 1.500539 12.074882 4.231076 12 6 0 -0.147758 10.400164 5.136148 13 6 0 -0.088380 9.166228 4.192634 14 6 0 -1.387543 8.313688 4.363323 15 6 0 -1.368877 7.090664 3.439338 16 6 0 -1.516095 7.867551 5.791410 17 6 0 -2.201070 7.295115 8.054639 18 6 0 -0.886219 7.038905 7.760700 19 6 0 3.019064 4.755550 11.219838 20 6 0 0.114868 6.460426 8.663600 21 6 0 -0.087517 6.430194 10.051250 22 6 0 0.859730 5.869532 10.893228 23 6 0 2.038455 5.333149 10.354626 24 6 0 2.256449 5.367147 8.970459 25 6 0 1.300061 5.926983 8.136898 26 6 0 0.049263 9.649099 2.757729 27 6 0 1.190353 9.339212 2.018290 28 6 0 1.331651 9.823189 0.725402 29 6 0 0.367996 10.619997 0.122752 30 6 0 -0.775743 10.936130 0.850179 31 6 0 -0.914294 10.450028 2.141075 32 1 0 4.012294 11.679166 6.053973 33 1 0 0.868791 12.458163 3.442396 34 1 0 0.877234 7.968547 5.343912 35 1 0 -2.246356 8.943796 4.116352 36 1 0 -2.738783 7.101259 8.972074 37 1 0 -0.984167 6.866101 10.480956 38 1 0 0.700665 5.851179 11.966537 39 1 0 3.170945 4.952860 8.558367 40 1 0 1.460700 5.949710 7.064385 41 1 0 1.965609 8.728216 2.463811 42 1 0 0.514318 10.982068 -0.889160 43 1 0 -1.561643 11.555060 0.430096 44 1 0 -0.969814 11.060782 4.857026 45 1 0 -0.293857 10.073087 6.167017 46 1 0 -0.484290 6.483152 3.642691 47 1 0 -2.260371 6.477209 3.593929 48 1 0 -1.340840 7.403458 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879403 0.000000 3 F 8.733004 5.428587 0.000000 4 O 4.628803 4.240767 4.791072 0.000000 5 N 5.404832 3.885440 5.496440 2.814200 0.000000 6 N 5.882966 5.183996 6.092261 3.050197 1.348908 7 N 7.594917 5.323103 5.334860 4.377692 2.190201 8 N 2.554206 5.227345 7.406382 2.740357 4.329361 9 N 9.347038 12.623368 13.058735 8.941486 10.045497 10 C 7.168374 5.840223 5.954147 3.971164 2.078977 11 C 6.564647 4.018033 5.006185 3.714586 1.346232 12 C 4.052328 3.010110 5.788764 2.423169 1.440451 13 C 4.016565 2.880577 4.878354 1.402865 2.473223 14 C 2.852518 2.985287 5.901063 2.439955 3.830140 15 C 3.745324 3.807353 5.653284 2.938592 5.021604 16 C 1.737161 4.195506 7.175588 2.927111 4.237647 17 C 1.715887 6.291280 9.526933 4.952776 5.855420 18 C 2.542588 6.304299 8.766661 4.041162 5.268394 19 C 8.186938 11.507839 12.166166 7.907756 9.047268 20 C 3.981147 7.579622 9.441971 4.701130 5.957499 21 C 4.702529 8.661020 10.779079 6.013862 6.928565 22 C 6.076965 9.883433 11.560083 6.893333 7.829774 23 C 6.761866 10.151988 11.139238 6.696750 7.883961 24 C 6.290527 9.251391 9.849981 5.547854 7.043826 25 C 4.973170 7.936246 8.931214 4.417744 6.033172 26 C 5.251162 2.377663 3.626588 2.354052 2.970440 27 C 6.422960 3.628205 2.350562 2.642242 3.577380 28 C 7.601015 4.084660 1.343934 4.028883 4.582288 29 C 7.842245 3.621030 2.353932 4.941065 5.063308 30 C 6.917646 2.347548 3.612534 4.792702 4.651845 31 C 5.585049 1.357062 4.071789 3.681067 3.644803 32 H 7.952702 6.914536 6.586708 4.693775 3.120762 33 H 6.753494 3.407563 4.771640 4.196528 2.134919 34 H 4.102053 4.773619 5.744416 0.976890 3.187373 35 H 2.854392 2.261449 6.241053 3.359606 4.113737 36 H 2.452930 7.202486 10.606414 6.014481 6.774177 37 H 4.428789 8.666463 11.305993 6.515611 7.171729 38 H 6.780156 10.744244 12.599852 7.912624 8.669981 39 H 7.116226 9.697666 9.691730 5.742625 7.384474 40 H 4.909432 7.322372 7.939585 3.580936 5.559591 41 H 6.563905 4.515783 2.594669 2.242133 3.684785 42 H 8.881284 4.509843 2.595916 5.985409 6.026164 43 H 7.356392 2.558967 4.512927 5.762754 5.391682 44 H 4.123388 2.311328 6.106280 3.363085 2.074281 45 H 3.461312 3.836545 6.737235 2.729296 2.042036 46 H 4.224936 4.648966 5.543844 2.591255 5.128839 47 H 3.521389 4.384853 6.631009 3.926752 5.936684 48 H 4.645112 3.482568 4.929559 3.326010 5.218599 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386573 6.351345 0.000000 9 N 9.032179 11.082038 7.618868 0.000000 10 C 1.321327 1.358105 5.660836 9.767247 0.000000 11 C 2.204452 1.320068 5.598581 11.191039 2.084646 12 C 2.424946 3.593587 3.340603 9.959419 3.461495 13 C 3.273050 4.333668 2.940219 9.942470 4.231343 14 C 4.590092 5.835515 2.468918 10.023748 5.681507 15 C 5.697362 6.823161 3.159608 10.331904 6.696088 16 C 4.679276 6.378497 1.303317 8.881249 5.936515 17 C 5.946564 7.972499 2.304717 7.761138 7.266905 18 C 5.154294 7.278165 1.375961 6.857676 6.452950 19 C 8.099104 10.212840 6.473205 1.162902 8.922970 20 C 5.515073 7.746007 2.454642 5.390816 6.724806 21 C 6.397365 8.658999 3.724058 4.831594 7.570457 22 C 7.110745 9.361027 4.867469 3.508646 8.167431 23 C 7.048373 9.235462 5.076077 2.592518 7.997689 24 C 6.253498 8.380384 4.238448 3.511217 7.195679 25 C 5.436645 7.596522 2.857637 4.834268 6.518886 26 C 3.986909 4.243770 4.400195 11.269120 4.568235 27 C 4.322860 4.253048 5.166903 11.426959 4.620000 28 C 5.395515 4.792803 6.522210 12.738436 5.445960 29 C 6.096953 5.291561 7.192617 13.831339 6.149020 30 C 5.864080 5.279799 6.666836 13.710003 6.109529 31 C 4.878970 4.778316 5.333598 12.493979 5.371229 32 H 2.099750 2.149669 6.278059 9.443836 1.081383 33 H 3.231907 2.148603 6.090905 12.142452 3.144978 34 H 3.186369 4.913328 1.900567 8.093791 4.282872 35 H 5.081851 6.100738 3.318302 10.927942 6.122339 36 H 6.807765 8.864619 3.348124 7.720457 8.117597 37 H 6.756939 8.987970 4.064874 5.637577 7.964227 38 H 7.929982 10.168263 5.828661 3.486588 8.958049 39 H 6.531964 8.525017 4.881228 3.491882 7.341406 40 H 5.060268 7.092246 2.508806 5.651378 6.108837 41 H 4.098731 4.292845 4.913939 10.614831 4.393572 42 H 7.036383 6.000558 8.269339 14.830589 6.960912 43 H 6.668401 5.982722 7.427214 14.625168 6.898449 44 H 3.257491 3.976696 4.060427 10.897958 4.124765 45 H 2.510438 4.196742 2.738132 9.140148 3.749251 46 H 5.575106 6.821538 2.963429 9.586924 6.549073 47 H 6.606349 7.830321 3.474924 10.541329 7.671756 48 H 6.033682 6.810082 4.160854 11.277272 6.882432 11 12 13 14 15 11 C 0.000000 12 C 2.518078 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743953 2.547098 1.563261 0.000000 15 C 5.805414 3.914471 2.552469 1.532933 0.000000 16 C 5.407065 2.952260 2.506195 1.501664 2.481424 17 C 7.153162 4.730224 4.783263 3.914733 4.694183 18 C 6.596661 4.328009 4.230029 3.663137 4.348541 19 C 10.233344 8.882663 8.859564 8.893274 9.232711 20 C 7.286253 5.294661 5.229934 4.917744 5.467322 21 C 8.261892 6.318427 6.466008 6.131079 6.767235 22 C 9.126954 7.394973 7.527621 7.325558 7.875171 23 C 9.123496 7.595175 7.562146 7.517765 7.906957 24 C 8.247840 6.768560 6.539025 6.571642 6.834237 25 C 7.286447 5.577637 5.289394 5.211472 5.526703 26 C 3.187691 2.501958 1.520218 2.534890 3.003549 27 C 3.532213 3.554883 2.528409 3.632689 3.691207 28 C 4.169939 4.687881 3.803917 4.786134 4.703722 29 C 4.503074 5.044648 4.345764 5.136480 5.145159 30 C 4.231865 4.364763 3.844090 4.426475 4.673667 31 C 3.583249 3.092009 2.557180 3.118701 3.630077 32 H 3.128651 4.447953 5.157031 6.583539 7.539740 33 H 1.080752 2.852635 3.509397 4.807892 5.815257 34 H 4.299873 2.646986 1.921533 2.491966 3.072962 35 H 4.884270 2.750474 2.170751 1.093431 2.159263 36 H 8.073775 5.684234 5.842241 4.953425 5.699818 37 H 8.506831 6.461901 6.755443 6.299497 7.055694 38 H 9.960504 8.250291 8.487974 8.260352 8.861853 39 H 8.499348 7.238681 6.887329 7.047934 7.168308 40 H 6.748850 5.109969 4.581768 4.582207 4.738064 41 H 3.813095 3.795144 2.720212 3.876030 3.840837 42 H 5.327634 6.089441 5.430023 6.190791 6.117625 43 H 4.908627 5.047750 4.694009 5.099714 5.387350 44 H 2.742782 1.090917 2.192641 2.822192 4.234493 45 H 3.312840 1.091337 2.182384 2.746807 4.182194 46 H 5.962650 4.205550 2.767324 2.164726 1.092207 47 H 6.773799 4.714992 3.508108 2.174040 1.093154 48 H 5.768600 4.234667 2.813757 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227444 1.371451 0.000000 19 C 7.727875 6.611934 5.694785 0.000000 20 C 3.590198 2.535963 1.466984 4.227920 0.000000 21 C 4.717316 3.033422 2.501014 3.717644 1.402656 22 C 5.972033 4.411164 3.772068 2.451602 2.423884 23 C 6.315138 5.206997 4.265181 1.429617 2.798305 24 C 5.530865 4.942192 3.759608 2.452618 2.424003 25 C 4.147029 3.759850 2.481474 3.719106 1.402377 26 C 3.850646 6.217918 5.719962 10.216351 6.712023 27 C 4.871045 7.219252 6.525246 10.441389 7.321490 28 C 6.131771 8.519918 7.884581 11.775462 8.706534 29 C 6.577191 8.976067 8.528513 12.828297 9.503273 30 C 5.863451 8.197121 7.934474 12.654246 9.048462 31 C 4.511794 6.824918 6.573944 11.415879 7.714884 32 H 6.720151 7.863108 6.959912 8.695351 7.016790 33 H 5.681484 7.573236 7.148159 11.155381 7.987630 34 H 2.436899 4.156622 3.132869 7.031165 3.725045 35 H 2.120708 4.269696 4.331265 9.783944 5.693854 36 H 3.492678 1.080926 2.214341 6.611172 2.940943 37 H 4.824697 2.748076 2.727498 4.585436 2.162228 38 H 6.863816 5.080153 4.649511 2.670755 3.409359 39 H 6.174126 5.882045 4.631246 2.673093 3.409317 40 H 3.762964 4.024833 2.679409 4.595900 2.151647 41 H 4.892435 7.118452 6.248499 9.672634 6.856056 42 H 7.645443 10.047810 9.608856 13.844533 10.576390 43 H 6.507187 8.757264 8.636529 13.551190 9.826321 44 H 3.371679 5.091264 4.961230 9.805736 6.068757 45 H 2.549379 3.862345 3.478071 8.048766 4.410363 46 H 2.756479 4.803322 4.174735 8.524744 5.056584 47 H 2.704796 4.535463 4.423322 9.433505 5.598536 48 H 3.435122 5.728338 5.399938 10.195374 6.506738 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973425 9.007127 8.960867 7.861603 6.659887 27 C 8.638505 9.534805 9.287750 8.077531 7.006618 28 C 10.024864 10.919652 10.648097 9.417671 8.373272 29 C 10.785963 11.781845 11.637544 10.461386 9.333791 30 C 10.268243 11.366970 11.386290 10.302752 9.082774 31 C 8.911424 10.036348 10.117489 9.084589 7.830146 32 H 7.767779 8.192003 7.916033 7.171504 6.691966 33 H 8.995993 9.946107 9.995642 9.097669 8.054853 34 H 5.045424 5.933050 5.779360 4.671333 3.485331 35 H 6.797190 8.063803 8.385251 7.525292 6.151668 36 H 2.940095 4.261136 5.278226 5.287673 4.288205 37 H 1.085653 2.136134 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157243 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189350 8.969399 8.590503 7.329246 6.361900 42 H 11.864835 12.848424 12.675014 11.479304 10.375017 43 H 11.000178 12.151766 12.254354 11.216323 9.962901 44 H 7.014324 8.168968 8.489938 7.729591 6.501214 45 H 5.329212 6.429440 6.741124 6.042285 4.859134 46 H 6.421048 7.399541 7.262012 6.094443 4.867353 47 H 6.813258 7.961411 8.092947 7.109217 5.798101 48 H 7.821612 8.914104 8.894070 7.769122 6.492670 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387717 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540037 5.452107 6.246932 7.041458 7.110336 33 H 3.005201 3.443738 3.813054 3.827491 3.426465 34 H 3.193452 3.610613 4.997683 5.877927 5.633162 35 H 2.759199 4.045886 5.007396 5.058985 4.098779 36 H 7.272055 8.294676 9.590878 10.017190 9.193745 37 H 8.274134 9.080833 10.453623 11.100112 10.457555 38 H 9.982518 10.553377 11.938933 12.772139 12.312997 39 H 8.089930 8.120063 9.405235 10.541943 10.525779 40 H 5.850207 6.084808 7.429886 8.437527 8.275411 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727346 3.960877 4.888629 4.939371 4.013481 45 H 3.452643 4.466921 5.684708 6.104941 5.407941 46 H 3.330324 3.687843 4.792084 5.498168 5.264226 47 H 4.011798 4.751967 5.685653 6.009998 5.441899 48 H 2.666239 3.208421 3.971882 4.291512 3.895797 31 32 33 34 35 31 C 0.000000 32 H 6.410368 0.000000 33 H 2.984197 4.160382 0.000000 34 H 4.430066 4.909327 4.875704 0.000000 35 H 2.818660 7.099812 4.744380 3.494972 0.000000 36 H 7.823398 8.663117 8.502256 5.195318 5.216844 37 H 9.077611 8.229727 9.178559 5.573995 6.813085 38 H 10.968007 8.938161 10.786171 6.955111 8.937260 39 H 9.385610 7.226552 9.370307 4.968722 8.062644 40 H 7.080427 6.352814 7.471889 2.715910 5.603367 41 H 3.370851 5.078021 4.009132 3.171221 4.529682 42 H 3.392097 7.805695 4.589867 6.932835 6.068857 43 H 2.137197 7.919102 3.974488 6.554143 4.569029 44 H 2.784330 5.161054 2.708195 3.634633 2.580657 45 H 4.090872 4.597304 3.803144 2.545200 3.048406 46 H 4.263315 7.282315 6.129576 2.637101 3.063331 47 H 4.439144 8.512256 6.751772 3.889870 2.521343 48 H 3.086526 7.768242 5.615622 3.735131 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326092 0.000000 38 H 4.728563 2.464888 0.000000 39 H 6.301719 4.962036 4.304054 0.000000 40 H 4.754052 4.300012 4.961698 2.480046 0.000000 41 H 8.193643 8.743184 10.008957 7.269784 5.398177 42 H 11.085453 12.184670 13.843037 11.518020 9.459342 43 H 9.705020 11.105837 13.066819 11.491529 9.196104 44 H 5.978352 7.015992 8.970819 8.255454 6.074775 45 H 4.762118 5.419535 7.242099 6.628736 4.570118 46 H 5.819547 6.867197 8.431484 6.313985 3.971844 47 H 5.435326 7.015061 8.902820 7.514551 5.115534 48 H 6.733427 8.114331 9.911779 8.023843 5.638299 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448039 5.935275 4.493583 0.000000 45 H 4.541762 7.160239 6.059356 1.774411 0.000000 46 H 3.525915 6.463368 6.099649 4.760781 4.392735 47 H 4.919665 6.934748 6.023507 4.926469 4.839246 48 H 3.562681 5.197693 4.597259 4.425897 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738607 0.0661334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307485631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763705802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000007 -0.000017 0.000021 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2578 2504. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2791 2671. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 -0.000003228 -0.000002327 2 9 -0.000000369 -0.000001557 -0.000000924 3 9 0.000002499 0.000003158 0.000001540 4 8 0.000000672 0.000000883 0.000000508 5 7 -0.000002271 0.000000551 0.000000983 6 7 -0.000002386 0.000001707 0.000001691 7 7 -0.000002952 0.000002324 0.000002438 8 7 0.000000364 -0.000001010 -0.000000636 9 7 -0.000000233 0.000001678 0.000001219 10 6 -0.000002727 0.000002347 0.000002444 11 6 -0.000002396 0.000001533 0.000001594 12 6 -0.000001555 -0.000000510 0.000000048 13 6 0.000000410 0.000000106 -0.000000181 14 6 0.000000835 -0.000001411 -0.000001076 15 6 0.000002581 -0.000001106 -0.000001392 16 6 0.000000189 -0.000001760 -0.000001289 17 6 -0.000000456 -0.000002888 -0.000001840 18 6 0.000000043 -0.000001648 -0.000001342 19 6 -0.000000156 0.000001008 0.000000932 20 6 -0.000000117 -0.000000925 -0.000000672 21 6 -0.000000989 -0.000001429 -0.000000744 22 6 -0.000001046 -0.000000708 -0.000000260 23 6 -0.000000257 0.000000478 0.000000289 24 6 0.000000526 0.000000971 0.000000329 25 6 0.000000680 0.000000219 0.000000049 26 6 0.000000610 0.000000396 -0.000000031 27 6 0.000001329 0.000001586 0.000000789 28 6 0.000001939 0.000001898 0.000000940 29 6 0.000001417 0.000001301 0.000000465 30 6 0.000000669 0.000000045 -0.000000084 31 6 0.000000504 -0.000000472 -0.000000307 32 1 -0.000003225 0.000003201 0.000003033 33 1 -0.000002283 0.000000920 0.000001224 34 1 0.000000621 0.000000487 0.000000282 35 1 0.000000465 -0.000002001 -0.000001537 36 1 -0.000000954 -0.000003595 -0.000002195 37 1 -0.000001682 -0.000002285 -0.000001204 38 1 -0.000001674 -0.000001140 -0.000000363 39 1 0.000001260 0.000001827 0.000000990 40 1 0.000001290 0.000000622 0.000000183 41 1 0.000001674 0.000002194 0.000001059 42 1 0.000001794 0.000001617 0.000000642 43 1 0.000000423 -0.000000557 -0.000000524 44 1 -0.000001901 -0.000001031 -0.000000249 45 1 -0.000001827 -0.000000723 -0.000000071 46 1 0.000002939 -0.000000298 -0.000001007 47 1 0.000003022 -0.000001939 -0.000002118 48 1 0.000002942 -0.000000837 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003595 RMS 0.000001508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000066 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= -5.96D-11 DEPred=-3.54D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00262 0.00321 0.00363 0.00416 0.00835 Eigenvalues --- 0.01003 0.01200 0.01403 0.01615 0.01660 Eigenvalues --- 0.01803 0.01878 0.02031 0.02063 0.02118 Eigenvalues --- 0.02125 0.02145 0.02169 0.02173 0.02189 Eigenvalues --- 0.02191 0.02199 0.02213 0.02217 0.02219 Eigenvalues --- 0.02230 0.02242 0.02246 0.02281 0.02434 Eigenvalues --- 0.02442 0.02502 0.02607 0.03266 0.04168 Eigenvalues --- 0.04547 0.04866 0.04921 0.05449 0.05533 Eigenvalues --- 0.05647 0.05813 0.05850 0.06196 0.07097 Eigenvalues --- 0.07280 0.08291 0.08499 0.09324 0.12511 Eigenvalues --- 0.14499 0.15165 0.15526 0.15894 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16026 0.16049 0.16136 0.16351 0.18191 Eigenvalues --- 0.19133 0.19896 0.21278 0.21973 0.22115 Eigenvalues --- 0.22827 0.23003 0.23149 0.23530 0.23630 Eigenvalues --- 0.23935 0.24685 0.24868 0.24933 0.24988 Eigenvalues --- 0.25033 0.25084 0.25842 0.25908 0.26065 Eigenvalues --- 0.26808 0.27191 0.29169 0.30324 0.30532 Eigenvalues --- 0.30842 0.33061 0.33913 0.34430 0.34495 Eigenvalues --- 0.34620 0.34632 0.34784 0.35010 0.35304 Eigenvalues --- 0.35361 0.35386 0.35394 0.35431 0.35452 Eigenvalues --- 0.35657 0.35883 0.35929 0.36250 0.36917 Eigenvalues --- 0.39854 0.40957 0.41120 0.42123 0.42321 Eigenvalues --- 0.42947 0.43793 0.45367 0.46217 0.46488 Eigenvalues --- 0.46520 0.46874 0.47100 0.47177 0.47513 Eigenvalues --- 0.47609 0.47873 0.48397 0.50561 0.50753 Eigenvalues --- 0.51892 0.52724 0.54060 0.55768 0.58958 Eigenvalues --- 0.64051 0.66810 1.26205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.75707324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62406433D-03 Quartic linear search produced a step of -0.14008. Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 -0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 0.00000 0.00000 -0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 -0.00000 -0.00000 0.00000 -0.00000 2.53967 R5 2.65103 0.00000 -0.00000 0.00000 -0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 -0.00000 0.00000 0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 0.00000 -0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 -0.00000 -0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 -0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 -0.00000 -0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 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0.00000 0.00000 -0.00000 0.00000 1.85554 A3 1.91563 -0.00000 -0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 0.00000 0.00000 -0.00000 0.00000 2.10718 A5 2.25571 0.00000 0.00000 0.00000 0.00000 2.25571 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 0.00000 -0.00000 0.00000 0.00000 1.96261 A9 2.01258 -0.00000 -0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 0.00000 -0.00000 0.00000 0.00000 2.12078 A11 2.14980 0.00000 0.00000 -0.00000 -0.00000 2.14980 A12 1.92779 0.00000 -0.00000 0.00000 0.00000 1.92779 A13 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A16 1.90727 -0.00000 0.00000 -0.00000 -0.00000 1.90727 A17 1.86244 -0.00000 -0.00000 -0.00000 -0.00000 1.86244 A18 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A19 1.91830 -0.00000 -0.00000 0.00000 0.00000 1.91830 A20 1.89895 0.00000 -0.00000 -0.00000 -0.00000 1.89895 A21 1.91881 0.00000 -0.00000 0.00000 0.00000 1.91881 A22 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A23 1.87128 0.00000 0.00000 0.00000 0.00000 1.87128 A24 1.91229 -0.00000 -0.00000 -0.00000 -0.00000 1.91228 A25 1.90099 0.00000 -0.00000 -0.00000 -0.00000 1.90099 A26 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 A27 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A28 1.91453 -0.00000 -0.00000 -0.00000 -0.00000 1.91453 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A31 1.91048 -0.00000 -0.00000 0.00000 0.00000 1.91048 A32 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A33 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A34 1.93110 0.00000 -0.00000 0.00000 0.00000 1.93110 A35 1.92768 0.00000 -0.00000 0.00000 0.00000 1.92768 A36 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A37 1.89307 -0.00000 0.00000 -0.00000 -0.00000 1.89307 A38 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A39 1.98143 0.00000 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2.09273 A58 2.09530 0.00000 -0.00000 0.00000 -0.00000 2.09530 A59 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A60 2.08995 0.00000 -0.00000 0.00000 0.00000 2.08995 A61 2.09069 -0.00000 -0.00000 -0.00000 -0.00000 2.09069 A62 2.10254 0.00000 0.00000 -0.00000 0.00000 2.10254 A63 2.10677 0.00000 -0.00000 0.00000 -0.00000 2.10677 A64 2.08122 -0.00000 -0.00000 0.00000 0.00000 2.08122 A65 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A66 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A67 2.13707 -0.00000 -0.00000 -0.00000 -0.00000 2.13707 A68 2.04640 0.00000 -0.00000 0.00000 0.00000 2.04640 A69 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A70 2.08630 -0.00000 -0.00000 -0.00000 -0.00000 2.08630 A71 2.10267 -0.00000 -0.00000 0.00000 0.00000 2.10267 A72 2.07231 0.00000 0.00000 0.00000 0.00000 2.07231 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13413 -0.00000 -0.00000 -0.00000 -0.00000 2.13413 A75 2.06458 -0.00000 0.00000 -0.00000 -0.00000 2.06458 A76 2.09788 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3.14136 0.00000 -0.00000 -0.00000 -0.00000 3.14136 D119 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D120 0.00113 0.00000 -0.00000 0.00000 0.00000 0.00113 D121 3.13145 -0.00000 -0.00000 -0.00000 -0.00000 3.13144 D122 0.00101 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D123 -0.00960 -0.00000 -0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.585741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996043 7.975361 6.694657 2 9 0 -2.036652 10.788278 2.824826 3 9 0 2.442088 9.510209 0.036102 4 8 0 1.048088 8.396538 4.482550 5 7 0 1.087747 11.140166 5.107577 6 7 0 2.084972 10.850265 5.968421 7 7 0 2.744840 12.432029 4.489422 8 7 0 -0.526547 7.362014 6.472482 9 7 0 3.815090 4.284368 11.924585 10 6 0 3.051687 11.652140 5.558098 11 6 0 1.500539 12.074882 4.231079 12 6 0 -0.147760 10.400162 5.136146 13 6 0 -0.088379 9.166226 4.192633 14 6 0 -1.387544 8.313686 4.363321 15 6 0 -1.368879 7.090662 3.439337 16 6 0 -1.516095 7.867550 5.791408 17 6 0 -2.201068 7.295119 8.054640 18 6 0 -0.886218 7.038907 7.760700 19 6 0 3.019064 4.755550 11.219837 20 6 0 0.114869 6.460427 8.663599 21 6 0 -0.087514 6.430201 10.051249 22 6 0 0.859733 5.869539 10.893228 23 6 0 2.038456 5.333150 10.354624 24 6 0 2.256446 5.367142 8.970457 25 6 0 1.300059 5.926979 8.136896 26 6 0 0.049264 9.649097 2.757728 27 6 0 1.190355 9.339213 2.018290 28 6 0 1.331653 9.823192 0.725402 29 6 0 0.367997 10.619998 0.122752 30 6 0 -0.775743 10.936128 0.850179 31 6 0 -0.914294 10.450025 2.141075 32 1 0 4.012290 11.679167 6.053983 33 1 0 0.868794 12.458162 3.442397 34 1 0 0.877235 7.968547 5.343914 35 1 0 -2.246356 8.943795 4.116351 36 1 0 -2.738780 7.101266 8.972076 37 1 0 -0.984161 6.866112 10.480956 38 1 0 0.700671 5.851190 11.966536 39 1 0 3.170940 4.952849 8.558364 40 1 0 1.460696 5.949701 7.064383 41 1 0 1.965611 8.728218 2.463811 42 1 0 0.514319 10.982071 -0.889159 43 1 0 -1.561644 11.555058 0.430096 44 1 0 -0.969815 11.060779 4.857022 45 1 0 -0.293861 10.073085 6.167015 46 1 0 -0.484291 6.483151 3.642687 47 1 0 -2.260372 6.477206 3.593929 48 1 0 -1.340844 7.403456 2.392296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879398 0.000000 3 F 8.733005 5.428586 0.000000 4 O 4.628802 4.240766 4.791074 0.000000 5 N 5.404827 3.885441 5.496440 2.814201 0.000000 6 N 5.882959 5.183997 6.092264 3.050199 1.348909 7 N 7.594912 5.323107 5.334861 4.377693 2.190201 8 N 2.554206 5.227342 7.406384 2.740355 4.329359 9 N 9.347038 12.623366 13.058736 8.941484 10.045495 10 C 7.168369 5.840225 5.954151 3.971165 2.078977 11 C 6.564643 4.018037 5.006185 3.714588 1.346232 12 C 4.052325 3.010108 5.788762 2.423169 1.440451 13 C 4.016565 2.880576 4.878354 1.402865 2.473223 14 C 2.852518 2.985284 5.901065 2.439956 3.830140 15 C 3.745326 3.807350 5.653289 2.938594 5.021605 16 C 1.737160 4.195503 7.175590 2.927111 4.237645 17 C 1.715887 6.291276 9.526934 4.952774 5.855414 18 C 2.542588 6.304295 8.766662 4.041160 5.268390 19 C 8.186938 11.507836 12.166166 7.907754 9.047266 20 C 3.981147 7.579618 9.441971 4.701127 5.957495 21 C 4.702529 8.661015 10.779077 6.013858 6.928557 22 C 6.076964 9.883428 11.560082 6.893330 7.829767 23 C 6.761865 10.151985 11.139239 6.696748 7.883958 24 C 6.290526 9.251389 9.849983 5.547854 7.043828 25 C 4.973170 7.936244 8.931216 4.417744 6.033173 26 C 5.251161 2.377663 3.626588 2.354053 2.970442 27 C 6.422961 3.628204 2.350562 2.642244 3.577381 28 C 7.601015 4.084660 1.343934 4.028884 4.582288 29 C 7.842245 3.621030 2.353932 4.941066 5.063309 30 C 6.917644 2.347548 3.612534 4.792702 4.651845 31 C 5.585047 1.357062 4.071789 3.681067 3.644804 32 H 7.952696 6.914538 6.586713 4.693777 3.120762 33 H 6.753493 3.407568 4.771637 4.196528 2.134919 34 H 4.102052 4.773617 5.744419 0.976890 3.187372 35 H 2.854393 2.261445 6.241054 3.359606 4.113735 36 H 2.452930 7.202481 10.606415 6.014478 6.774170 37 H 4.428788 8.666456 11.305989 6.515606 7.171718 38 H 6.780156 10.744238 12.599850 7.912620 8.669972 39 H 7.116226 9.697666 9.691734 5.742627 7.384479 40 H 4.909432 7.322372 7.939590 3.580939 5.559597 41 H 6.563906 4.515783 2.594669 2.242135 3.684785 42 H 8.881284 4.509843 2.595916 5.985411 6.026164 43 H 7.356389 2.558968 4.512927 5.762754 5.391683 44 H 4.123386 2.311325 6.106276 3.363085 2.074280 45 H 3.461306 3.836542 6.737235 2.729297 2.042036 46 H 4.224938 4.648962 5.543847 2.591256 5.128840 47 H 3.521391 4.384850 6.631015 3.926753 5.936685 48 H 4.645112 3.482564 4.929567 3.326014 5.218602 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386571 6.351343 0.000000 9 N 9.032176 11.082033 7.618868 0.000000 10 C 1.321327 1.358105 5.660834 9.767241 0.000000 11 C 2.204452 1.320068 5.598579 11.191036 2.084646 12 C 2.424947 3.593587 3.340602 9.959419 3.461495 13 C 3.273052 4.333668 2.940218 9.942469 4.231344 14 C 4.590092 5.835516 2.468917 10.023747 5.681508 15 C 5.697365 6.823164 3.159608 10.331905 6.696091 16 C 4.679274 6.378495 1.303317 8.881250 5.936513 17 C 5.946555 7.972492 2.304717 7.761138 7.266897 18 C 5.154288 7.278160 1.375960 6.857676 6.452943 19 C 8.099101 10.212835 6.473205 1.162902 8.922965 20 C 5.515067 7.746001 2.454642 5.390816 6.724798 21 C 6.397355 8.658989 3.724057 4.831594 7.570445 22 C 7.110736 9.361016 4.867468 3.508646 8.167420 23 C 7.048369 9.235456 5.076077 2.592518 7.997683 24 C 6.253500 8.380383 4.238448 3.511217 7.195679 25 C 5.436646 7.596521 2.857637 4.834268 6.518885 26 C 3.986912 4.243773 4.400194 11.269119 4.568238 27 C 4.322864 4.253049 5.166904 11.426958 4.620003 28 C 5.395518 4.792805 6.522210 12.738435 5.445963 29 C 6.096956 5.291564 7.192617 13.831339 6.149024 30 C 5.864083 5.279803 6.666835 13.710002 6.109533 31 C 4.878972 4.778320 5.333596 12.493978 5.371232 32 H 2.099750 2.149669 6.278056 9.443829 1.081383 33 H 3.231907 2.148603 6.090904 12.142450 3.144978 34 H 3.186367 4.913326 1.900566 8.093789 4.282869 35 H 5.081850 6.100737 3.318302 10.927942 6.122338 36 H 6.807754 8.864610 3.348124 7.720456 8.117586 37 H 6.756924 8.987956 4.064873 5.637577 7.964211 38 H 7.929970 10.168249 5.828661 3.486588 8.958034 39 H 6.531971 8.525021 4.881229 3.491882 7.341411 40 H 5.060275 7.092251 2.508807 5.651377 6.108842 41 H 4.098735 4.292845 4.913941 10.614831 4.393574 42 H 7.036386 6.000562 8.269339 14.830588 6.960916 43 H 6.668403 5.982727 7.427212 14.625167 6.898453 44 H 3.257491 3.976696 4.060427 10.897959 4.124765 45 H 2.510438 4.196741 2.738131 9.140150 3.749251 46 H 5.575109 6.821540 2.963431 9.586927 6.549076 47 H 6.606351 7.830323 3.474924 10.541329 7.671757 48 H 6.033687 6.810088 4.160855 11.277274 6.882437 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314576 1.554458 0.000000 14 C 4.743955 2.547098 1.563262 0.000000 15 C 5.805417 3.914471 2.552470 1.532933 0.000000 16 C 5.407065 2.952259 2.506195 1.501664 2.481425 17 C 7.153156 4.730219 4.783262 3.914733 4.694185 18 C 6.596657 4.328007 4.230028 3.663136 4.348542 19 C 10.233341 8.882663 8.859563 8.893274 9.232712 20 C 7.286249 5.294659 5.229933 4.917743 5.467323 21 C 8.261883 6.318422 6.466005 6.131078 6.767237 22 C 9.126946 7.394970 7.527618 7.325557 7.875173 23 C 9.123492 7.595174 7.562145 7.517764 7.906958 24 C 8.247841 6.768562 6.539025 6.571642 6.834237 25 C 7.286447 5.577638 5.289394 5.211472 5.526703 26 C 3.187694 2.501957 1.520218 2.534890 3.003549 27 C 3.532214 3.554882 2.528409 3.632690 3.691210 28 C 4.169940 4.687880 3.803917 4.786136 4.703725 29 C 4.503075 5.044646 4.345764 5.136480 5.145161 30 C 4.231868 4.364761 3.844089 4.426474 4.673667 31 C 3.583252 3.092008 2.557179 3.118700 3.630076 32 H 3.128651 4.447953 5.157032 6.583540 7.539743 33 H 1.080752 2.852636 3.509398 4.807894 5.815259 34 H 4.299871 2.646985 1.921534 2.491968 3.072966 35 H 4.884270 2.750471 2.170750 1.093431 2.159263 36 H 8.073768 5.684229 5.842239 4.953425 5.699820 37 H 8.506820 6.461894 6.755439 6.299495 7.055695 38 H 9.960493 8.250286 8.487970 8.260351 8.861854 39 H 8.499352 7.238685 6.887330 7.047935 7.168308 40 H 6.748855 5.109974 4.581770 4.582208 4.738064 41 H 3.813094 3.795143 2.720213 3.876032 3.840842 42 H 5.327636 6.089439 5.430023 6.190792 6.117627 43 H 4.908631 5.047749 4.694009 5.099713 5.387349 44 H 2.742782 1.090917 2.192640 2.822191 4.234491 45 H 3.312840 1.091337 2.182384 2.746806 4.182194 46 H 5.962652 4.205550 2.767324 2.164726 1.092207 47 H 6.773801 4.714992 3.508109 2.174040 1.093154 48 H 5.768604 4.234668 2.813759 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611933 5.694785 0.000000 20 C 3.590198 2.535963 1.466984 4.227920 0.000000 21 C 4.717315 3.033421 2.501013 3.717644 1.402656 22 C 5.972032 4.411164 3.772068 2.451602 2.423884 23 C 6.315137 5.206997 4.265181 1.429618 2.798304 24 C 5.530865 4.942191 3.759608 2.452619 2.424003 25 C 4.147030 3.759849 2.481474 3.719106 1.402376 26 C 3.850646 6.217916 5.719960 10.216350 6.712022 27 C 4.871046 7.219251 6.525246 10.441389 7.321490 28 C 6.131771 8.519918 7.884580 11.775462 8.706533 29 C 6.577191 8.976066 8.528512 12.828297 9.503272 30 C 5.863449 8.197119 7.934472 12.654245 9.048460 31 C 4.511793 6.824915 6.573941 11.415878 7.714881 32 H 6.720149 7.863098 6.959905 8.695344 7.016782 33 H 5.681484 7.573232 7.148156 11.155378 7.987626 34 H 2.436900 4.156620 3.132867 7.031163 3.725042 35 H 2.120707 4.269696 4.331265 9.783944 5.693853 36 H 3.492678 1.080927 2.214341 6.611171 2.940943 37 H 4.824696 2.748076 2.727498 4.585436 2.162228 38 H 6.863816 5.080153 4.649511 2.670755 3.409359 39 H 6.174126 5.882044 4.631246 2.673093 3.409317 40 H 3.762964 4.024833 2.679409 4.595900 2.151647 41 H 4.892437 7.118452 6.248499 9.672634 6.856056 42 H 7.645443 10.047809 9.608855 13.844532 10.576389 43 H 6.507186 8.757261 8.636526 13.551189 9.826319 44 H 3.371678 5.091262 4.961229 9.805737 6.068757 45 H 2.549377 3.862339 3.478068 8.048768 4.410362 46 H 2.756480 4.803326 4.174738 8.524746 5.056587 47 H 2.704796 4.535465 4.423323 9.433504 5.598536 48 H 3.435122 5.728339 5.399939 10.195376 6.506739 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973422 9.007124 8.960866 7.861603 6.659887 27 C 8.638503 9.534803 9.287749 8.077532 7.006619 28 C 10.024861 10.919650 10.648097 9.417672 8.373274 29 C 10.785960 11.781842 11.637543 10.461387 9.333792 30 C 10.268239 11.366967 11.386289 10.302752 9.082774 31 C 8.911420 10.036344 10.117487 9.084589 7.830145 32 H 7.767765 8.191989 7.916026 7.171503 6.691964 33 H 8.995986 9.946100 9.995639 9.097670 8.054853 34 H 5.045419 5.933045 5.779358 4.671333 3.485331 35 H 6.797189 8.063802 8.385250 7.525292 6.151668 36 H 2.940095 4.261135 5.278225 5.287672 4.288204 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157243 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189348 8.969397 8.590503 7.329247 6.361902 42 H 11.864832 12.848421 12.675013 11.479306 10.375018 43 H 11.000174 12.151762 12.254352 11.216323 9.962901 44 H 7.014322 8.168966 8.489939 7.729593 6.501216 45 H 5.329208 6.429438 6.741125 6.042289 4.859137 46 H 6.421051 7.399544 7.262015 6.094444 4.867355 47 H 6.813259 7.961411 8.092946 7.109215 5.798100 48 H 7.821613 8.914106 8.894072 7.769124 6.492672 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387717 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540041 5.452111 6.246937 7.041463 7.110340 33 H 3.005203 3.443737 3.813052 3.827490 3.426468 34 H 3.193453 3.610615 4.997684 5.877928 5.633163 35 H 2.759198 4.045886 5.007396 5.058985 4.098777 36 H 7.272053 8.294676 9.590878 10.017189 9.193742 37 H 8.274130 9.080829 10.453619 11.100107 10.457549 38 H 9.982514 10.553374 11.938929 12.772135 12.312993 39 H 8.089932 8.120066 9.405239 10.541946 10.525781 40 H 5.850210 6.084812 7.429890 8.437530 8.275413 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727344 3.960874 4.888625 4.939366 4.013476 45 H 3.452643 4.466922 5.684707 6.104940 5.407939 46 H 3.330323 3.687845 4.792085 5.498168 5.264224 47 H 4.011800 4.751972 5.685658 6.010001 5.441900 48 H 2.666241 3.208427 3.971888 4.291515 3.895797 31 32 33 34 35 31 C 0.000000 32 H 6.410372 0.000000 33 H 2.984201 4.160382 0.000000 34 H 4.430066 4.909324 4.875702 0.000000 35 H 2.818658 7.099811 4.744380 3.494973 0.000000 36 H 7.823395 8.663105 8.502251 5.195315 5.216844 37 H 9.077606 8.229709 9.178550 5.573990 6.813083 38 H 10.968003 8.938144 10.786162 6.955107 8.937258 39 H 9.385611 7.226558 9.370311 4.968724 8.062644 40 H 7.080428 6.352820 7.471894 2.715913 5.603368 41 H 3.370850 5.078024 4.009130 3.171223 4.529683 42 H 3.392097 7.805700 4.589866 6.932836 6.068856 43 H 2.137197 7.919106 3.974491 6.554143 4.569027 44 H 2.784326 5.161054 2.708195 3.634633 2.580654 45 H 4.090870 4.597304 3.803144 2.545200 3.048402 46 H 4.263313 7.282319 6.129577 2.637106 3.063331 47 H 4.439144 8.512258 6.751775 3.889874 2.521345 48 H 3.086525 7.768249 5.615626 3.735137 2.482934 36 37 38 39 40 36 H 0.000000 37 H 2.326092 0.000000 38 H 4.728563 2.464888 0.000000 39 H 6.301718 4.962036 4.304054 0.000000 40 H 4.754051 4.300012 4.961698 2.480046 0.000000 41 H 8.193643 8.743181 10.008954 7.269788 5.398182 42 H 11.085452 12.184665 13.843033 11.518023 9.459345 43 H 9.705017 11.105832 13.066815 11.491531 9.196105 44 H 5.978349 7.015987 8.970816 8.255459 6.074780 45 H 4.762111 5.419527 7.242095 6.628742 4.570125 46 H 5.819551 6.867201 8.431487 6.313986 3.971845 47 H 5.435328 7.015063 8.902821 7.514548 5.115531 48 H 6.733428 8.114332 9.911781 8.023844 5.638301 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956667 2.525543 0.000000 44 H 4.448036 5.935271 4.493579 0.000000 45 H 4.541763 7.160237 6.059353 1.774411 0.000000 46 H 3.525918 6.463368 6.099646 4.760780 4.392736 47 H 4.919670 6.934752 6.023508 4.926468 4.839244 48 H 3.562689 5.197697 4.597258 4.425895 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738607 0.0661334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3308907991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2765128205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000005 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2456. 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 3.55D-15 for 2456. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2341 1311. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000190 -0.000003212 -0.000002176 2 9 -0.000000474 -0.000001480 -0.000000989 3 9 0.000002464 0.000003150 0.000001595 4 8 0.000000737 0.000001013 0.000000359 5 7 -0.000002151 0.000000695 0.000001162 6 7 -0.000002441 0.000001375 0.000001537 7 7 -0.000002940 0.000002426 0.000002486 8 7 0.000000531 -0.000001043 -0.000000753 9 7 -0.000000261 0.000001674 0.000001219 10 6 -0.000002883 0.000002513 0.000002414 11 6 -0.000002376 0.000001259 0.000001439 12 6 -0.000001470 -0.000000200 0.000000165 13 6 0.000000249 -0.000000183 -0.000000045 14 6 0.000000923 -0.000001198 -0.000001135 15 6 0.000002582 -0.000001081 -0.000001410 16 6 0.000000208 -0.000001799 -0.000001364 17 6 -0.000000589 -0.000002993 -0.000001859 18 6 -0.000000173 -0.000001536 -0.000001114 19 6 -0.000000127 0.000001046 0.000000900 20 6 -0.000000205 -0.000000945 -0.000000555 21 6 -0.000000973 -0.000001351 -0.000000705 22 6 -0.000001141 -0.000000741 -0.000000260 23 6 -0.000000227 0.000000439 0.000000351 24 6 0.000000666 0.000000941 0.000000402 25 6 0.000000643 0.000000170 -0.000000021 26 6 0.000000747 0.000000370 0.000000129 27 6 0.000001438 0.000001530 0.000000703 28 6 0.000001848 0.000001982 0.000000839 29 6 0.000001459 0.000001236 0.000000547 30 6 0.000000733 0.000000058 -0.000000195 31 6 0.000000375 -0.000000344 -0.000000446 32 1 -0.000003225 0.000003171 0.000003041 33 1 -0.000002291 0.000000934 0.000001210 34 1 0.000000520 0.000000456 0.000000209 35 1 0.000000429 -0.000002109 -0.000001539 36 1 -0.000000905 -0.000003585 -0.000002303 37 1 -0.000001638 -0.000002329 -0.000001219 38 1 -0.000001675 -0.000001157 -0.000000364 39 1 0.000001307 0.000001844 0.000000976 40 1 0.000001319 0.000000674 0.000000099 41 1 0.000001716 0.000002145 0.000001092 42 1 0.000001783 0.000001599 0.000000687 43 1 0.000000435 -0.000000567 -0.000000491 44 1 -0.000001910 -0.000001055 -0.000000210 45 1 -0.000001845 -0.000000763 -0.000000041 46 1 0.000003020 -0.000000338 -0.000000954 47 1 0.000003026 -0.000001897 -0.000002093 48 1 0.000002951 -0.000000796 -0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001508 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 0.000000039 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= 6.37D-11 DEPred=-4.59D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00325 0.00381 0.00394 0.00838 Eigenvalues --- 0.00990 0.01201 0.01393 0.01623 0.01661 Eigenvalues --- 0.01804 0.01877 0.02032 0.02063 0.02117 Eigenvalues --- 0.02125 0.02143 0.02169 0.02173 0.02183 Eigenvalues --- 0.02189 0.02199 0.02211 0.02217 0.02218 Eigenvalues --- 0.02226 0.02242 0.02245 0.02288 0.02443 Eigenvalues --- 0.02457 0.02505 0.02601 0.03270 0.04180 Eigenvalues --- 0.04559 0.04867 0.04882 0.05450 0.05518 Eigenvalues --- 0.05644 0.05769 0.05869 0.06171 0.07025 Eigenvalues --- 0.07295 0.08295 0.08572 0.09321 0.12526 Eigenvalues --- 0.14651 0.15173 0.15518 0.15893 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16027 0.16051 0.16145 0.16359 0.18366 Eigenvalues --- 0.19119 0.19907 0.21256 0.21977 0.22124 Eigenvalues --- 0.22731 0.22995 0.23162 0.23519 0.23744 Eigenvalues --- 0.24040 0.24715 0.24873 0.24933 0.25001 Eigenvalues --- 0.25033 0.25068 0.25792 0.25911 0.26123 Eigenvalues --- 0.26776 0.27444 0.29178 0.30376 0.30534 Eigenvalues --- 0.30803 0.33077 0.33910 0.34430 0.34495 Eigenvalues --- 0.34610 0.34615 0.34769 0.35008 0.35299 Eigenvalues --- 0.35360 0.35384 0.35393 0.35431 0.35460 Eigenvalues --- 0.35654 0.35893 0.35927 0.36232 0.36934 Eigenvalues --- 0.39844 0.40841 0.41310 0.42188 0.42330 Eigenvalues --- 0.42946 0.43623 0.45369 0.46099 0.46461 Eigenvalues --- 0.46508 0.46884 0.47065 0.47190 0.47509 Eigenvalues --- 0.47585 0.47875 0.48381 0.50272 0.50658 Eigenvalues --- 0.51893 0.52698 0.54034 0.55767 0.58963 Eigenvalues --- 0.64144 0.66746 1.26250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.16593823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60276700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 -0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 -0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 -0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 -0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 -0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95414 0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 -0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 -0.00000 0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 -0.00000 0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A16 1.90727 0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.91830 0.00000 0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 -0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A22 1.92993 -0.00000 0.00000 0.00000 0.00000 1.92993 A23 1.87128 -0.00000 0.00000 -0.00000 -0.00000 1.87128 A24 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A25 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A26 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A27 1.93818 -0.00000 0.00000 -0.00000 -0.00000 1.93818 A28 1.91453 0.00000 0.00000 -0.00000 -0.00000 1.91453 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A31 1.91048 0.00000 0.00000 -0.00000 -0.00000 1.91048 A32 1.89523 -0.00000 0.00000 0.00000 0.00000 1.89523 A33 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A34 1.93110 -0.00000 0.00000 -0.00000 -0.00000 1.93110 A35 1.92768 -0.00000 0.00000 -0.00000 -0.00000 1.92768 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89307 0.00000 0.00000 0.00000 0.00000 1.89307 A38 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A39 1.98143 -0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A41 2.14982 0.00000 0.00000 -0.00000 -0.00000 2.14982 A42 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24635 0.00000 0.00000 -0.00000 -0.00000 2.24635 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08340 -0.00000 0.00000 -0.00000 -0.00000 2.08340 A47 2.20931 0.00000 0.00000 -0.00000 -0.00000 2.20931 A48 2.11640 0.00000 0.00000 0.00000 0.00000 2.11640 A49 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A50 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A51 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10732 A52 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A53 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A54 2.08960 -0.00000 0.00000 -0.00000 -0.00000 2.08960 A55 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A56 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A57 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A58 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A59 2.09515 -0.00000 0.00000 0.00000 0.00000 2.09515 A60 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A61 2.09069 -0.00000 0.00000 -0.00000 -0.00000 2.09069 A62 2.10254 0.00000 0.00000 0.00000 0.00000 2.10254 A63 2.10677 -0.00000 0.00000 -0.00000 -0.00000 2.10677 A64 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A65 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A66 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A67 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A68 2.04640 -0.00000 0.00000 -0.00000 -0.00000 2.04640 A69 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A70 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A71 2.10267 -0.00000 0.00000 -0.00000 -0.00000 2.10267 A72 2.07231 -0.00000 0.00000 -0.00000 -0.00000 2.07231 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13413 0.00000 0.00000 -0.00000 -0.00000 2.13413 A75 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12072 -0.00000 0.00000 0.00000 0.00000 2.12072 A78 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A79 2.12051 0.00000 0.00000 0.00000 0.00000 2.12051 A80 2.08078 -0.00000 0.00000 -0.00000 -0.00000 2.08078 A81 2.08417 0.00000 0.00000 0.00000 0.00000 2.08417 A82 2.05378 -0.00000 0.00000 -0.00000 -0.00000 2.05378 A83 2.14518 -0.00000 0.00000 0.00000 0.00000 2.14518 A84 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 A85 3.14356 -0.00000 0.00000 -0.00000 -0.00000 3.14356 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D2 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D3 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D4 -3.10773 0.00000 0.00000 0.00000 0.00000 -3.10773 D5 1.24367 0.00000 0.00000 0.00001 0.00001 1.24368 D6 -0.87014 0.00000 0.00000 0.00001 0.00001 -0.87013 D7 -2.97545 0.00000 0.00000 0.00001 0.00001 -2.97545 D8 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D9 3.05715 0.00000 0.00000 0.00000 0.00000 3.05716 D10 -0.01219 -0.00000 0.00000 -0.00000 -0.00000 -0.01219 D11 3.13482 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-0.00000 0.00000 -0.00000 -0.00000 -3.13905 D30 0.91709 -0.00000 0.00000 0.00000 0.00000 0.91709 D31 3.04146 -0.00000 0.00000 0.00000 0.00000 3.04146 D32 -1.12853 0.00000 0.00000 0.00000 0.00000 -1.12853 D33 3.04229 -0.00000 0.00000 0.00000 0.00000 3.04229 D34 -1.11653 -0.00000 0.00000 0.00000 0.00000 -1.11652 D35 0.99667 0.00000 0.00000 0.00000 0.00000 0.99667 D36 -1.14220 -0.00000 0.00000 0.00000 0.00000 -1.14220 D37 0.98217 -0.00000 0.00000 0.00000 0.00000 0.98217 D38 3.09537 0.00000 0.00000 0.00000 0.00000 3.09537 D39 -1.03072 0.00000 0.00000 0.00000 0.00000 -1.03072 D40 1.08874 0.00000 0.00000 0.00000 0.00000 1.08874 D41 -3.12881 0.00000 0.00000 0.00000 0.00000 -3.12881 D42 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D43 -1.02893 0.00000 0.00000 0.00000 0.00000 -1.02893 D44 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D45 1.03922 -0.00000 0.00000 0.00000 0.00000 1.03922 D46 -3.12450 -0.00000 0.00000 0.00000 0.00000 -3.12450 D47 -1.05887 -0.00000 0.00000 0.00000 0.00000 -1.05887 D48 -0.04023 0.00000 0.00000 0.00000 0.00000 -0.04023 D49 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13949 D50 2.03536 -0.00000 0.00000 0.00000 0.00000 2.03536 D51 -1.06391 -0.00000 0.00000 0.00000 0.00000 -1.06391 D52 -2.14551 0.00000 0.00000 0.00000 0.00000 -2.14550 D53 1.03841 0.00000 0.00000 0.00000 0.00000 1.03841 D54 1.00259 0.00000 0.00000 0.00000 0.00000 1.00259 D55 3.10042 0.00000 0.00000 0.00000 0.00000 3.10042 D56 -1.08612 0.00000 0.00000 0.00000 0.00000 -1.08612 D57 -1.11673 -0.00000 0.00000 0.00000 0.00000 -1.11673 D58 0.98109 -0.00000 0.00000 0.00000 0.00000 0.98110 D59 3.07774 -0.00000 0.00000 0.00000 0.00000 3.07774 D60 3.08848 0.00000 0.00000 0.00000 0.00000 3.08848 D61 -1.09688 0.00000 0.00000 0.00000 0.00000 -1.09687 D62 0.99977 0.00000 0.00000 0.00000 0.00000 0.99977 D63 2.33745 0.00000 0.00000 -0.00001 -0.00001 2.33744 D64 -0.80393 0.00000 0.00000 -0.00001 -0.00001 -0.80394 D65 -1.81226 -0.00000 0.00000 -0.00001 -0.00001 -1.81227 D66 1.32954 -0.00000 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-0.00000 0.03027 D103 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D104 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D105 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03106 D106 3.09919 0.00000 0.00000 0.00000 0.00000 3.09919 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D110 0.00108 0.00000 0.00000 -0.00000 -0.00000 0.00108 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D113 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D114 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D115 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D116 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D117 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D118 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D119 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D120 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D121 3.13144 0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.051963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996038 7.975371 6.694660 2 9 0 -2.036653 10.788277 2.824821 3 9 0 2.442092 9.510208 0.036106 4 8 0 1.048092 8.396547 4.482554 5 7 0 1.087739 11.140175 5.107578 6 7 0 2.084965 10.850279 5.968423 7 7 0 2.744826 12.432045 4.489424 8 7 0 -0.526545 7.362010 6.472481 9 7 0 3.815084 4.284346 11.924580 10 6 0 3.051675 11.652160 5.558102 11 6 0 1.500528 12.074890 4.231078 12 6 0 -0.147765 10.400166 5.136147 13 6 0 -0.088379 9.166230 4.192635 14 6 0 -1.387540 8.313684 4.363321 15 6 0 -1.368866 7.090658 3.439339 16 6 0 -1.516093 7.867550 5.791408 17 6 0 -2.201064 7.295127 8.054643 18 6 0 -0.886216 7.038908 7.760700 19 6 0 3.019059 4.755532 11.219832 20 6 0 0.114870 6.460425 8.663599 21 6 0 -0.087501 6.430221 10.051251 22 6 0 0.859744 5.869554 10.893228 23 6 0 2.038453 5.333138 10.354621 24 6 0 2.256432 5.367109 8.970451 25 6 0 1.300047 5.926950 8.136891 26 6 0 0.049265 9.649100 2.757729 27 6 0 1.190358 9.339215 2.018293 28 6 0 1.331656 9.823191 0.725404 29 6 0 0.367999 10.619994 0.122751 30 6 0 -0.775742 10.936124 0.850175 31 6 0 -0.914293 10.450024 2.141073 32 1 0 4.012277 11.679192 6.053988 33 1 0 0.868782 12.458165 3.442394 34 1 0 0.877236 7.968550 5.343915 35 1 0 -2.246355 8.943788 4.116347 36 1 0 -2.738774 7.101277 8.972081 37 1 0 -0.984136 6.866154 10.480959 38 1 0 0.700692 5.851222 11.966539 39 1 0 3.170916 4.952795 8.558356 40 1 0 1.460674 5.949657 7.064377 41 1 0 1.965614 8.728222 2.463816 42 1 0 0.514321 10.982063 -0.889161 43 1 0 -1.561644 11.555051 0.430090 44 1 0 -0.969823 11.060780 4.857024 45 1 0 -0.293864 10.073088 6.167017 46 1 0 -0.484277 6.483151 3.642694 47 1 0 -2.260357 6.477200 3.593929 48 1 0 -1.340828 7.403451 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879397 0.000000 3 F 8.733002 5.428586 0.000000 4 O 4.628799 4.240767 4.791073 0.000000 5 N 5.404817 3.885439 5.496444 2.814199 0.000000 6 N 5.882950 5.183996 6.092268 3.050199 1.348908 7 N 7.594901 5.323103 5.334869 4.377693 2.190201 8 N 2.554206 5.227347 7.406381 2.740357 4.329365 9 N 9.347037 12.623374 13.058735 8.941487 10.045512 10 C 7.168359 5.840223 5.954157 3.971166 2.078977 11 C 6.564632 4.018032 5.006189 3.714585 1.346232 12 C 4.052314 3.010110 5.788765 2.423168 1.440451 13 C 4.016560 2.880578 4.878354 1.402865 2.473223 14 C 2.852519 2.985288 5.901062 2.439956 3.830140 15 C 3.745333 3.807356 5.653283 2.938593 5.021604 16 C 1.737160 4.195506 7.175588 2.927111 4.237645 17 C 1.715887 6.291277 9.526931 4.952772 5.855408 18 C 2.542588 6.304299 8.766659 4.041159 5.268391 19 C 8.186937 11.507843 12.166165 7.907757 9.047282 20 C 3.981147 7.579623 9.441969 4.701128 5.957501 21 C 4.702529 8.661013 10.779067 6.013850 6.928546 22 C 6.076965 9.883428 11.560073 6.893323 7.829762 23 C 6.761865 10.151992 11.139237 6.696750 7.883971 24 C 6.290525 9.251401 9.849988 5.547865 7.043857 25 C 4.973168 7.936256 8.931222 4.417756 6.033202 26 C 5.251158 2.377664 3.626588 2.354053 2.970441 27 C 6.422958 3.628205 2.350562 2.642243 3.577383 28 C 7.601012 4.084660 1.343934 4.028883 4.582291 29 C 7.842242 3.621030 2.353931 4.941066 5.063311 30 C 6.917642 2.347548 3.612534 4.792703 4.651846 31 C 5.585045 1.357063 4.071789 3.681068 3.644804 32 H 7.952687 6.914536 6.586720 4.693778 3.120762 33 H 6.753481 3.407562 4.771640 4.196525 2.134919 34 H 4.102049 4.773620 5.744416 0.976891 3.187377 35 H 2.854392 2.261450 6.241052 3.359607 4.113737 36 H 2.452931 7.202482 10.606411 6.014476 6.774162 37 H 4.428789 8.666447 11.305973 6.515590 7.171691 38 H 6.780157 10.744235 12.599836 7.912609 8.669958 39 H 7.116224 9.697683 9.691746 5.742645 7.384522 40 H 4.909429 7.322390 7.939603 3.580964 5.559642 41 H 6.563903 4.515783 2.594669 2.242133 3.684787 42 H 8.881281 4.509843 2.595915 5.985410 6.026167 43 H 7.356387 2.558967 4.512927 5.762754 5.391683 44 H 4.123372 2.311328 6.106282 3.363085 2.074281 45 H 3.461295 3.836546 6.737237 2.729294 2.042036 46 H 4.224945 4.648968 5.543843 2.591255 5.128839 47 H 3.521403 4.384856 6.631008 3.926752 5.936684 48 H 4.645120 3.482571 4.929558 3.326011 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386580 6.351350 0.000000 9 N 9.032197 11.082057 7.618868 0.000000 10 C 1.321327 1.358105 5.660842 9.767267 0.000000 11 C 2.204452 1.320068 5.598585 11.191055 2.084646 12 C 2.424946 3.593587 3.340607 9.959429 3.461495 13 C 3.273052 4.333669 2.940220 9.942473 4.231345 14 C 4.590093 5.835516 2.468917 10.023746 5.681509 15 C 5.697365 6.823163 3.159602 10.331894 6.696091 16 C 4.679276 6.378496 1.303317 8.881249 5.936515 17 C 5.946550 7.972486 2.304717 7.761137 7.266892 18 C 5.154291 7.278162 1.375960 6.857676 6.452946 19 C 8.099121 10.212857 6.473205 1.162902 8.922988 20 C 5.515076 7.746009 2.454642 5.390816 6.724808 21 C 6.397343 8.658977 3.724055 4.831594 7.570433 22 C 7.110731 9.361011 4.867467 3.508646 8.167415 23 C 7.048386 9.235474 5.076077 2.592518 7.997703 24 C 6.253538 8.380421 4.238449 3.511217 7.195721 25 C 5.436683 7.596556 2.857639 4.834268 6.518925 26 C 3.986911 4.243772 4.400195 11.269122 4.568238 27 C 4.322866 4.253053 5.166903 11.426960 4.620007 28 C 5.395521 4.792809 6.522209 12.738436 5.445968 29 C 6.096958 5.291567 7.192617 13.831341 6.149026 30 C 5.864084 5.279802 6.666836 13.710006 6.109534 31 C 4.878972 4.778318 5.333599 12.493983 5.371231 32 H 2.099750 2.149669 6.278065 9.443859 1.081383 33 H 3.231907 2.148604 6.090908 12.142466 3.144978 34 H 3.186375 4.913333 1.900567 8.093791 4.282878 35 H 5.081852 6.100739 3.318303 10.927943 6.122341 36 H 6.807748 8.864602 3.348124 7.720454 8.117579 37 H 6.756894 8.987925 4.064869 5.637578 7.964179 38 H 7.929954 10.168233 5.828659 3.486588 8.958017 39 H 6.532026 8.525077 4.881231 3.491882 7.341473 40 H 5.060331 7.092305 2.508810 5.651378 6.108902 41 H 4.098737 4.292850 4.913938 10.614831 4.393580 42 H 7.036388 6.000565 8.269339 14.830590 6.960919 43 H 6.668403 5.982725 7.427214 14.625172 6.898453 44 H 3.257491 3.976697 4.060430 10.897969 4.124765 45 H 2.510437 4.196741 2.738137 9.140160 3.749251 46 H 5.575108 6.821540 2.963422 9.586911 6.549076 47 H 6.606351 7.830323 3.474918 10.541316 7.671758 48 H 6.033685 6.810085 4.160850 11.277262 6.882436 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743953 2.547098 1.563262 0.000000 15 C 5.805414 3.914472 2.552469 1.532933 0.000000 16 C 5.407064 2.952259 2.506195 1.501664 2.481425 17 C 7.153151 4.730213 4.783259 3.914733 4.694187 18 C 6.596658 4.328007 4.230027 3.663136 4.348539 19 C 10.233358 8.882673 8.859567 8.893273 9.232702 20 C 7.286255 5.294662 5.229934 4.917743 5.467317 21 C 8.261872 6.318412 6.465997 6.131075 6.767234 22 C 9.126941 7.394964 7.527613 7.325554 7.875168 23 C 9.123506 7.595182 7.562148 7.517763 7.906948 24 C 8.247871 6.768583 6.539036 6.571643 6.834224 25 C 7.286476 5.577659 5.289406 5.211473 5.526691 26 C 3.187692 2.501958 1.520218 2.534890 3.003549 27 C 3.532215 3.554885 2.528409 3.632688 3.691206 28 C 4.169942 4.687883 3.803918 4.786134 4.703721 29 C 4.503077 5.044649 4.345764 5.136479 5.145159 30 C 4.231867 4.364764 3.844090 4.426475 4.673667 31 C 3.583249 3.092010 2.557180 3.118701 3.630078 32 H 3.128651 4.447953 5.157033 6.583542 7.539744 33 H 1.080752 2.852635 3.509395 4.807891 5.815256 34 H 4.299875 2.646989 1.921534 2.491965 3.072959 35 H 4.884270 2.750474 2.170751 1.093430 2.159263 36 H 8.073761 5.684222 5.842236 4.953426 5.699824 37 H 8.506791 6.461870 6.755424 6.299490 7.055696 38 H 9.960478 8.250273 8.487961 8.260348 8.861851 39 H 8.499398 7.238715 6.887347 7.047937 7.168293 40 H 6.748900 5.110008 4.581791 4.582210 4.738047 41 H 3.813096 3.795144 2.720212 3.876029 3.840836 42 H 5.327638 6.089442 5.430023 6.190791 6.117625 43 H 4.908629 5.047751 4.694009 5.099714 5.387350 44 H 2.742784 1.090917 2.192641 2.822191 4.234493 45 H 3.312841 1.091337 2.182384 2.746807 4.182193 46 H 5.962650 4.205550 2.767324 2.164726 1.092207 47 H 6.773799 4.714992 3.508108 2.174040 1.093154 48 H 5.768601 4.234668 2.813758 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611932 5.694785 0.000000 20 C 3.590198 2.535962 1.466984 4.227920 0.000000 21 C 4.717314 3.033423 2.501013 3.717644 1.402656 22 C 5.972031 4.411165 3.772068 2.451603 2.423884 23 C 6.315137 5.206996 4.265181 1.429618 2.798304 24 C 5.530865 4.942189 3.759607 2.452619 2.424003 25 C 4.147030 3.759847 2.481474 3.719106 1.402377 26 C 3.850646 6.217915 5.719960 10.216353 6.712022 27 C 4.871044 7.219249 6.525244 10.441390 7.321489 28 C 6.131770 8.519915 7.884578 11.775463 8.706532 29 C 6.577190 8.976065 8.528511 12.828298 9.503272 30 C 5.863450 8.197118 7.934472 12.654249 9.048462 31 C 4.511794 6.824915 6.573942 11.415882 7.714883 32 H 6.720152 7.863094 6.959909 8.695372 7.016793 33 H 5.681482 7.573226 7.148156 11.155393 7.987631 34 H 2.436898 4.156618 3.132865 7.031166 3.725043 35 H 2.120708 4.269697 4.331265 9.783945 5.693854 36 H 3.492678 1.080926 2.214341 6.611169 2.940942 37 H 4.824693 2.748080 2.727498 4.585437 2.162228 38 H 6.863814 5.080155 4.649511 2.670756 3.409359 39 H 6.174128 5.882042 4.631246 2.673093 3.409317 40 H 3.762966 4.024829 2.679408 4.595901 2.151647 41 H 4.892434 7.118449 6.248496 9.672633 6.856053 42 H 7.645442 10.047808 9.608854 13.844534 10.576389 43 H 6.507186 8.757261 8.636527 13.551193 9.826321 44 H 3.371676 5.091253 4.961227 9.805746 6.068759 45 H 2.549377 3.862332 3.478068 8.048777 4.410365 46 H 2.756479 4.803327 4.174732 8.524731 5.056577 47 H 2.704796 4.535471 4.423321 9.433492 5.598530 48 H 3.435122 5.728342 5.399936 10.195364 6.506733 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417300 2.791873 2.411676 1.386693 0.000000 26 C 7.973415 9.007119 8.960868 7.861612 6.659898 27 C 8.638494 9.534796 9.287749 8.077540 7.006628 28 C 10.024853 10.919643 10.648097 9.417680 8.373281 29 C 10.785953 11.781837 11.637544 10.461395 9.333800 30 C 10.268234 11.366963 11.386292 10.302762 9.082783 31 C 8.911415 10.036341 10.117491 9.084599 7.830156 32 H 7.767753 8.191984 7.916049 7.171551 6.692008 33 H 8.995975 9.946095 9.995650 9.097696 8.054878 34 H 5.045412 5.933040 5.779360 4.671343 3.485343 35 H 6.797187 8.063801 8.385251 7.525294 6.151671 36 H 2.940098 4.261137 5.278223 5.287668 4.288200 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876700 3.410804 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189338 8.969388 8.590501 7.329254 6.361910 42 H 11.864825 12.848415 12.675014 11.479313 10.375026 43 H 11.000169 12.151760 12.254355 11.216333 9.962911 44 H 7.014311 8.168960 8.489946 7.729612 6.501234 45 H 5.329197 6.429431 6.741132 6.042309 4.859158 46 H 6.421046 7.399536 7.262001 6.094426 4.867338 47 H 6.813261 7.961409 8.092936 7.109197 5.798082 48 H 7.821609 8.914100 8.894062 7.769111 6.492660 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540042 5.452115 6.246942 7.041466 7.110341 33 H 3.005199 3.443736 3.813053 3.827491 3.426465 34 H 3.193452 3.610613 4.997683 5.877927 5.633163 35 H 2.759199 4.045885 5.007395 5.058984 4.098778 36 H 7.272051 8.294673 9.590875 10.017187 9.193742 37 H 8.274116 9.080814 10.453603 11.100093 10.457537 38 H 9.982505 10.553362 11.938918 12.772125 12.312986 39 H 8.089948 8.120081 9.405253 10.541960 10.525796 40 H 5.850228 6.084829 7.429905 8.437545 8.275428 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727347 3.960878 4.888631 4.939373 4.013482 45 H 3.452643 4.466922 5.684709 6.104942 5.407942 46 H 3.330325 3.687843 4.792083 5.498168 5.264227 47 H 4.011799 4.751967 5.685653 6.009998 5.441899 48 H 2.666240 3.208420 3.971881 4.291512 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410371 0.000000 33 H 2.984196 4.160383 0.000000 34 H 4.430066 4.909333 4.875704 0.000000 35 H 2.818659 7.099814 4.744379 3.494972 0.000000 36 H 7.823395 8.663097 8.502243 5.195313 5.216845 37 H 9.077594 8.229675 9.178524 5.573976 6.813079 38 H 10.967996 8.938125 10.786148 6.955098 8.937257 39 H 9.385627 7.226629 9.370350 4.968740 8.062648 40 H 7.080445 6.352884 7.471933 2.715938 5.603371 41 H 3.370850 5.078030 4.009130 3.171221 4.529681 42 H 3.392097 7.805704 4.589868 6.932835 6.068855 43 H 2.137197 7.919106 3.974489 6.554144 4.569028 44 H 2.784331 5.161054 2.708197 3.634635 2.580657 45 H 4.090873 4.597303 3.803144 2.545202 3.048407 46 H 4.263316 7.282320 6.129574 2.637097 3.063331 47 H 4.439145 8.512259 6.751771 3.889867 2.521344 48 H 3.086527 7.768247 5.615622 3.735129 2.482934 36 37 38 39 40 36 H 0.000000 37 H 2.326103 0.000000 38 H 4.728567 2.464889 0.000000 39 H 6.301713 4.962036 4.304055 0.000000 40 H 4.754044 4.300012 4.961699 2.480047 0.000000 41 H 8.193640 8.743164 10.008941 7.269802 5.398199 42 H 11.085451 12.184651 13.843023 11.518036 9.459359 43 H 9.705016 11.105821 13.066808 11.491546 9.196120 44 H 5.978339 7.015963 8.970803 8.255486 6.074809 45 H 4.762103 5.419502 7.242082 6.628771 4.570159 46 H 5.819553 6.867199 8.431481 6.313965 3.971821 47 H 5.435336 7.015071 8.902823 7.514525 5.115505 48 H 6.733432 8.114331 9.911777 8.023829 5.638285 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448040 5.935278 4.493585 0.000000 45 H 4.541762 7.160241 6.059357 1.774411 0.000000 46 H 3.525914 6.463368 6.099649 4.760781 4.392734 47 H 4.919664 6.934748 6.023508 4.926469 4.839245 48 H 3.562680 5.197693 4.597260 4.425898 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738606 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3305944889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2762165075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000002 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 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2772 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3095 1474. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000300 -0.000003336 -0.000002235 2 9 -0.000000267 -0.000001610 -0.000000949 3 9 0.000002577 0.000003128 0.000001514 4 8 0.000000748 0.000000738 0.000000491 5 7 -0.000001976 0.000000732 0.000000902 6 7 -0.000002459 0.000001630 0.000001766 7 7 -0.000002851 0.000002359 0.000002244 8 7 0.000000356 -0.000001002 -0.000000843 9 7 -0.000000272 0.000001670 0.000001197 10 6 -0.000002950 0.000002284 0.000002467 11 6 -0.000002548 0.000001467 0.000001770 12 6 -0.000001516 -0.000000527 0.000000057 13 6 0.000000235 0.000000064 -0.000000148 14 6 0.000000815 -0.000001451 -0.000001090 15 6 0.000002628 -0.000001014 -0.000001334 16 6 0.000000490 -0.000001663 -0.000001315 17 6 -0.000000542 -0.000002810 -0.000001922 18 6 -0.000000052 -0.000001680 -0.000001088 19 6 -0.000000305 0.000001185 0.000000775 20 6 -0.000000098 -0.000000951 -0.000000624 21 6 -0.000000997 -0.000001426 -0.000000803 22 6 -0.000000859 -0.000000844 -0.000000326 23 6 -0.000000199 0.000000408 0.000000351 24 6 0.000000638 0.000000921 0.000000663 25 6 0.000000584 0.000000287 0.000000037 26 6 0.000000555 0.000000333 0.000000074 27 6 0.000001501 0.000001561 0.000000664 28 6 0.000001735 0.000001992 0.000001018 29 6 0.000001509 0.000001240 0.000000452 30 6 0.000000759 0.000000032 -0.000000132 31 6 0.000000241 -0.000000359 -0.000000219 32 1 -0.000003199 0.000003197 0.000003020 33 1 -0.000002268 0.000000951 0.000001234 34 1 0.000000587 0.000000552 0.000000177 35 1 0.000000448 -0.000001948 -0.000001565 36 1 -0.000000943 -0.000003575 -0.000002241 37 1 -0.000001693 -0.000002340 -0.000001207 38 1 -0.000001701 -0.000001161 -0.000000395 39 1 0.000001245 0.000001876 0.000000968 40 1 0.000001323 0.000000655 0.000000128 41 1 0.000001688 0.000002160 0.000001067 42 1 0.000001772 0.000001617 0.000000679 43 1 0.000000433 -0.000000560 -0.000000509 44 1 -0.000001935 -0.000000994 -0.000000283 45 1 -0.000001841 -0.000000708 -0.000000039 46 1 0.000002953 -0.000000316 -0.000001000 47 1 0.000003008 -0.000001939 -0.000002117 48 1 0.000002941 -0.000000828 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000043 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= -3.37D-11 DEPred=-6.05D-12 R= 5.56D+00 Trust test= 5.56D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00326 0.00384 0.00395 0.00840 Eigenvalues --- 0.00987 0.01200 0.01394 0.01627 0.01659 Eigenvalues --- 0.01805 0.01880 0.02034 0.02063 0.02114 Eigenvalues --- 0.02125 0.02141 0.02170 0.02180 0.02184 Eigenvalues --- 0.02189 0.02199 0.02210 0.02215 0.02217 Eigenvalues --- 0.02226 0.02242 0.02244 0.02284 0.02444 Eigenvalues --- 0.02447 0.02501 0.02622 0.03271 0.04155 Eigenvalues --- 0.04556 0.04865 0.04934 0.05455 0.05528 Eigenvalues --- 0.05644 0.05775 0.05860 0.06185 0.06998 Eigenvalues --- 0.07306 0.08295 0.08609 0.09326 0.12537 Eigenvalues --- 0.14684 0.15221 0.15502 0.15893 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16026 0.16051 0.16156 0.16360 0.18298 Eigenvalues --- 0.19099 0.19932 0.21245 0.21995 0.22161 Eigenvalues --- 0.22770 0.22999 0.23169 0.23512 0.23689 Eigenvalues --- 0.24031 0.24682 0.24866 0.24931 0.24991 Eigenvalues --- 0.25030 0.25108 0.25819 0.25946 0.26062 Eigenvalues --- 0.26775 0.27368 0.29202 0.30382 0.30564 Eigenvalues --- 0.30874 0.33099 0.33940 0.34430 0.34497 Eigenvalues --- 0.34604 0.34637 0.34752 0.35005 0.35301 Eigenvalues --- 0.35360 0.35384 0.35394 0.35431 0.35456 Eigenvalues --- 0.35655 0.35885 0.35928 0.36233 0.36923 Eigenvalues --- 0.39922 0.40958 0.41166 0.42233 0.42325 Eigenvalues --- 0.42946 0.43718 0.45371 0.46215 0.46465 Eigenvalues --- 0.46505 0.46880 0.47078 0.47204 0.47492 Eigenvalues --- 0.47559 0.47871 0.48393 0.50110 0.50659 Eigenvalues --- 0.51901 0.52693 0.54019 0.55759 0.58974 Eigenvalues --- 0.64041 0.66822 1.26235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.44571828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59238476D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 -0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 -0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 -0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 -0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 -0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R31 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 -0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A5 2.25571 0.00000 0.00000 0.00000 0.00000 2.25571 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A9 2.01258 0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A11 2.14980 -0.00000 0.00000 -0.00000 -0.00000 2.14980 A12 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A13 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A14 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A15 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A16 1.90727 -0.00000 0.00000 -0.00000 -0.00000 1.90727 A17 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A18 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A19 1.91830 0.00000 0.00000 0.00000 0.00000 1.91830 A20 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A22 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A23 1.87128 0.00000 0.00000 0.00000 0.00000 1.87128 A24 1.91228 0.00000 0.00000 -0.00000 -0.00000 1.91228 A25 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A26 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A27 1.93818 -0.00000 0.00000 -0.00000 -0.00000 1.93818 A28 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A31 1.91048 0.00000 0.00000 0.00000 0.00000 1.91048 A32 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A33 1.91921 0.00000 0.00000 -0.00000 -0.00000 1.91921 A34 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A35 1.92768 0.00000 0.00000 0.00000 0.00000 1.92768 A36 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A37 1.89307 -0.00000 0.00000 -0.00000 -0.00000 1.89307 A38 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A39 1.98143 0.00000 0.00000 -0.00000 -0.00000 1.98143 A40 2.15193 -0.00000 0.00000 -0.00000 -0.00000 2.15193 A41 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A42 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24635 -0.00000 0.00000 0.00000 0.00000 2.24635 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08340 0.00000 0.00000 0.00000 0.00000 2.08340 A47 2.20931 0.00000 0.00000 0.00000 0.00000 2.20931 A48 2.11640 -0.00000 0.00000 -0.00000 -0.00000 2.11640 A49 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A50 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07751 A51 2.10732 -0.00000 0.00000 0.00000 0.00000 2.10733 A52 2.09680 -0.00000 0.00000 0.00000 0.00000 2.09680 A53 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A54 2.08960 0.00000 0.00000 0.00000 0.00000 2.08960 A55 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A56 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A57 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A58 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A59 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A60 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A61 2.09069 0.00000 0.00000 0.00000 0.00000 2.09069 A62 2.10254 -0.00000 0.00000 -0.00000 -0.00000 2.10254 A63 2.10677 -0.00000 0.00000 0.00000 0.00000 2.10677 A64 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A65 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A66 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A67 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A68 2.04640 0.00000 0.00000 0.00000 0.00000 2.04640 A69 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A70 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A71 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A72 2.07231 0.00000 0.00000 -0.00000 -0.00000 2.07231 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A75 2.06458 -0.00000 0.00000 -0.00000 -0.00000 2.06458 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12072 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0.00000 0.00113 D121 3.13145 -0.00000 0.00000 -0.00000 -0.00000 3.13145 D122 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.220240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996042 7.975361 6.694656 2 9 0 -2.036652 10.788280 2.824827 3 9 0 2.442085 9.510206 0.036100 4 8 0 1.048090 8.396543 4.482551 5 7 0 1.087746 11.140169 5.107579 6 7 0 2.084968 10.850269 5.968426 7 7 0 2.744841 12.432028 4.489425 8 7 0 -0.526546 7.362014 6.472481 9 7 0 3.815088 4.284365 11.924585 10 6 0 3.051685 11.652142 5.558104 11 6 0 1.500540 12.074883 4.231080 12 6 0 -0.147761 10.400165 5.136146 13 6 0 -0.088379 9.166229 4.192634 14 6 0 -1.387542 8.313686 4.363321 15 6 0 -1.368873 7.090661 3.439337 16 6 0 -1.516094 7.867551 5.791408 17 6 0 -2.201068 7.295119 8.054639 18 6 0 -0.886218 7.038906 7.760699 19 6 0 3.019063 4.755547 11.219836 20 6 0 0.114869 6.460427 8.663599 21 6 0 -0.087510 6.430207 10.051249 22 6 0 0.859736 5.869544 10.893227 23 6 0 2.038455 5.333148 10.354623 24 6 0 2.256443 5.367134 8.970456 25 6 0 1.300056 5.926971 8.136894 26 6 0 0.049263 9.649099 2.757728 27 6 0 1.190354 9.339213 2.018289 28 6 0 1.331650 9.823190 0.725401 29 6 0 0.367994 10.619996 0.122751 30 6 0 -0.775745 10.936128 0.850178 31 6 0 -0.914295 10.450026 2.141075 32 1 0 4.012286 11.679169 6.053990 33 1 0 0.868796 12.458161 3.442396 34 1 0 0.877235 7.968549 5.343913 35 1 0 -2.246355 8.943793 4.116348 36 1 0 -2.738780 7.101265 8.972075 37 1 0 -0.984154 6.866124 10.480956 38 1 0 0.700676 5.851200 11.966537 39 1 0 3.170935 4.952836 8.558363 40 1 0 1.460691 5.949689 7.064381 41 1 0 1.965610 8.728218 2.463810 42 1 0 0.514315 10.982067 -0.889161 43 1 0 -1.561646 11.555057 0.430095 44 1 0 -0.969816 11.060782 4.857021 45 1 0 -0.293864 10.073088 6.167015 46 1 0 -0.484285 6.483151 3.642691 47 1 0 -2.260365 6.477205 3.593928 48 1 0 -1.340835 7.403455 2.392296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879398 0.000000 3 F 8.733003 5.428587 0.000000 4 O 4.628801 4.240766 4.791075 0.000000 5 N 5.404826 3.885440 5.496445 2.814199 0.000000 6 N 5.882956 5.183996 6.092273 3.050199 1.348908 7 N 7.594911 5.323108 5.334868 4.377689 2.190201 8 N 2.554206 5.227342 7.406382 2.740355 4.329359 9 N 9.347037 12.623367 13.058737 8.941485 10.045497 10 C 7.168366 5.840225 5.954160 3.971163 2.078977 11 C 6.564643 4.018037 5.006189 3.714584 1.346232 12 C 4.052324 3.010106 5.788765 2.423169 1.440451 13 C 4.016564 2.880576 4.878354 1.402865 2.473223 14 C 2.852518 2.985285 5.901063 2.439955 3.830140 15 C 3.745327 3.807353 5.653284 2.938593 5.021604 16 C 1.737160 4.195503 7.175588 2.927111 4.237645 17 C 1.715887 6.291276 9.526933 4.952774 5.855413 18 C 2.542588 6.304295 8.766661 4.041160 5.268389 19 C 8.186937 11.507837 12.166167 7.907755 9.047268 20 C 3.981147 7.579619 9.441971 4.701128 5.957495 21 C 4.702529 8.661012 10.779075 6.013855 6.928552 22 C 6.076964 9.883427 11.560081 6.893328 7.829764 23 C 6.761865 10.151986 11.139240 6.696749 7.883959 24 C 6.290526 9.251392 9.849986 5.547857 7.043834 25 C 4.973169 7.936247 8.931219 4.417748 6.033180 26 C 5.251160 2.377663 3.626588 2.354053 2.970443 27 C 6.422959 3.628204 2.350562 2.642244 3.577384 28 C 7.601013 4.084660 1.343934 4.028885 4.582293 29 C 7.842243 3.621030 2.353931 4.941066 5.063313 30 C 6.917642 2.347548 3.612534 4.792703 4.651848 31 C 5.585046 1.357062 4.071789 3.681068 3.644806 32 H 7.952692 6.914538 6.586724 4.693774 3.120762 33 H 6.753493 3.407569 4.771638 4.196524 2.134919 34 H 4.102051 4.773617 5.744419 0.976890 3.187372 35 H 2.854393 2.261446 6.241051 3.359606 4.113737 36 H 2.452930 7.202481 10.606413 6.014478 6.774169 37 H 4.428788 8.666451 11.305985 6.515601 7.171708 38 H 6.780156 10.744235 12.599847 7.912616 8.669966 39 H 7.116225 9.697670 9.691739 5.742632 7.384488 40 H 4.909431 7.322377 7.939594 3.580947 5.559608 41 H 6.563905 4.515783 2.594669 2.242135 3.684789 42 H 8.881282 4.509843 2.595916 5.985411 6.026168 43 H 7.356388 2.558968 4.512927 5.762754 5.391685 44 H 4.123387 2.311322 6.106278 3.363085 2.074281 45 H 3.461304 3.836539 6.737238 2.729297 2.042036 46 H 4.224938 4.648966 5.543843 2.591255 5.128838 47 H 3.521393 4.384853 6.631008 3.926752 5.936684 48 H 4.645114 3.482569 4.929558 3.326011 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386571 6.351341 0.000000 9 N 9.032177 11.082033 7.618868 0.000000 10 C 1.321327 1.358105 5.660832 9.767241 0.000000 11 C 2.204452 1.320068 5.598579 11.191037 2.084646 12 C 2.424947 3.593587 3.340603 9.959422 3.461495 13 C 3.273052 4.333667 2.940219 9.942470 4.231344 14 C 4.590092 5.835515 2.468917 10.023747 5.681507 15 C 5.697364 6.823161 3.159606 10.331901 6.696088 16 C 4.679273 6.378494 1.303317 8.881249 5.936511 17 C 5.946552 7.972491 2.304717 7.761137 7.266894 18 C 5.154287 7.278158 1.375960 6.857676 6.452940 19 C 8.099102 10.212834 6.473205 1.162902 8.922964 20 C 5.515066 7.745999 2.454642 5.390816 6.724797 21 C 6.397347 8.658981 3.724056 4.831594 7.570436 22 C 7.110730 9.361010 4.867468 3.508646 8.167412 23 C 7.048369 9.235455 5.076077 2.592518 7.997682 24 C 6.253507 8.380388 4.238449 3.511217 7.195685 25 C 5.436654 7.596526 2.857638 4.834267 6.518892 26 C 3.986914 4.243773 4.400194 11.269120 4.568240 27 C 4.322870 4.253052 5.166903 11.426960 4.620008 28 C 5.395526 4.792810 6.522210 12.738437 5.445971 29 C 6.096962 5.291570 7.192616 13.831340 6.149031 30 C 5.864087 5.279807 6.666834 13.710003 6.109538 31 C 4.878975 4.778322 5.333596 12.493979 5.371234 32 H 2.099750 2.149669 6.278054 9.443828 1.081383 33 H 3.231907 2.148603 6.090905 12.142451 3.144978 34 H 3.186369 4.913324 1.900566 8.093790 4.282869 35 H 5.081851 6.100739 3.318302 10.927942 6.122339 36 H 6.807752 8.864609 3.348124 7.720455 8.117583 37 H 6.756911 8.987944 4.064872 5.637577 7.964197 38 H 7.929961 10.168240 5.828660 3.486588 8.958023 39 H 6.531983 8.525029 4.881230 3.491882 7.341422 40 H 5.060289 7.092261 2.508808 5.651378 6.108854 41 H 4.098742 4.292846 4.913940 10.614832 4.393580 42 H 7.036393 6.000569 8.269338 14.830590 6.960924 43 H 6.668406 5.982731 7.427212 14.625168 6.898458 44 H 3.257491 3.976697 4.060430 10.897963 4.124765 45 H 2.510437 4.196741 2.738133 9.140154 3.749251 46 H 5.575107 6.821536 2.963426 9.586920 6.549072 47 H 6.606350 7.830321 3.474922 10.541325 7.671755 48 H 6.033685 6.810084 4.160852 11.277269 6.882434 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743955 2.547098 1.563262 0.000000 15 C 5.805415 3.914471 2.552469 1.532933 0.000000 16 C 5.407064 2.952260 2.506195 1.501664 2.481424 17 C 7.153156 4.730220 4.783262 3.914733 4.694184 18 C 6.596656 4.328008 4.230028 3.663136 4.348540 19 C 10.233342 8.882666 8.859564 8.893273 9.232708 20 C 7.286249 5.294661 5.229933 4.917743 5.467320 21 C 8.261878 6.318420 6.466002 6.131077 6.767235 22 C 9.126942 7.394969 7.527616 7.325556 7.875170 23 C 9.123493 7.595177 7.562146 7.517764 7.906954 24 C 8.247846 6.768569 6.539028 6.571643 6.834232 25 C 7.286453 5.577645 5.289398 5.211473 5.526698 26 C 3.187695 2.501957 1.520218 2.534889 3.003548 27 C 3.532216 3.554884 2.528410 3.632688 3.691206 28 C 4.169944 4.687881 3.803917 4.786133 4.703721 29 C 4.503080 5.044647 4.345764 5.136478 5.145158 30 C 4.231871 4.364761 3.844089 4.426473 4.673666 31 C 3.583254 3.092008 2.557179 3.118700 3.630077 32 H 3.128651 4.447953 5.157031 6.583539 7.539740 33 H 1.080752 2.852635 3.509396 4.807894 5.815258 34 H 4.299871 2.646987 1.921534 2.491966 3.072962 35 H 4.884272 2.750473 2.170751 1.093431 2.159263 36 H 8.073768 5.684230 5.842239 4.953425 5.699820 37 H 8.506810 6.461887 6.755434 6.299493 7.055694 38 H 9.960486 8.250282 8.487967 8.260350 8.861852 39 H 8.499361 7.238694 6.887336 7.047936 7.168303 40 H 6.748865 5.109985 4.581777 4.582209 4.738058 41 H 3.813096 3.795145 2.720213 3.876030 3.840836 42 H 5.327641 6.089440 5.430023 6.190790 6.117624 43 H 4.908634 5.047748 4.694009 5.099712 5.387349 44 H 2.742783 1.090917 2.192641 2.822193 4.234493 45 H 3.312841 1.091337 2.182384 2.746805 4.182193 46 H 5.962650 4.205550 2.767324 2.164726 1.092207 47 H 6.773800 4.714992 3.508108 2.174040 1.093154 48 H 5.768603 4.234667 2.813758 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611933 5.694785 0.000000 20 C 3.590198 2.535962 1.466984 4.227920 0.000000 21 C 4.717314 3.033422 2.501013 3.717644 1.402656 22 C 5.972032 4.411164 3.772068 2.451602 2.423884 23 C 6.315137 5.206997 4.265181 1.429617 2.798304 24 C 5.530865 4.942190 3.759608 2.452619 2.424003 25 C 4.147030 3.759848 2.481474 3.719106 1.402376 26 C 3.850645 6.217916 5.719960 10.216351 6.712022 27 C 4.871044 7.219251 6.525245 10.441390 7.321490 28 C 6.131770 8.519917 7.884580 11.775463 8.706533 29 C 6.577189 8.976065 8.528511 12.828298 9.503272 30 C 5.863449 8.197118 7.934471 12.654246 9.048460 31 C 4.511792 6.824915 6.573941 11.415879 7.714881 32 H 6.720147 7.863095 6.959902 8.695343 7.016779 33 H 5.681485 7.573233 7.148156 11.155379 7.987627 34 H 2.436899 4.156620 3.132866 7.031164 3.725043 35 H 2.120708 4.269697 4.331265 9.783944 5.693854 36 H 3.492678 1.080926 2.214341 6.611170 2.940942 37 H 4.824694 2.748077 2.727498 4.585436 2.162228 38 H 6.863815 5.080154 4.649511 2.670755 3.409359 39 H 6.174127 5.882043 4.631246 2.673093 3.409317 40 H 3.762965 4.024831 2.679409 4.595900 2.151647 41 H 4.892435 7.118452 6.248498 9.672635 6.856056 42 H 7.645441 10.047808 9.608854 13.844534 10.576389 43 H 6.507185 8.757260 8.636526 13.551189 9.826319 44 H 3.371680 5.091264 4.961232 9.805741 6.068760 45 H 2.549377 3.862339 3.478070 8.048771 4.410364 46 H 2.756479 4.803324 4.174734 8.524739 5.056581 47 H 2.704796 4.535465 4.423321 9.433501 5.598534 48 H 3.435122 5.728339 5.399937 10.195371 6.506736 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973419 9.007122 8.960867 7.861606 6.659891 27 C 8.638500 9.534801 9.287750 8.077535 7.006622 28 C 10.024859 10.919648 10.648098 9.417676 8.373277 29 C 10.785958 11.781841 11.637544 10.461390 9.333795 30 C 10.268237 11.366966 11.386289 10.302755 9.082777 31 C 8.911418 10.036343 10.117488 9.084592 7.830149 32 H 7.767754 8.191980 7.916024 7.171509 6.691970 33 H 8.995982 9.946097 9.995639 9.097674 8.054859 34 H 5.045417 5.933044 5.779359 4.671336 3.485335 35 H 6.797188 8.063802 8.385251 7.525293 6.151669 36 H 2.940096 4.261136 5.278224 5.287670 4.288203 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157243 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189346 8.969396 8.590504 7.329251 6.361905 42 H 11.864830 12.848419 12.675014 11.479308 10.375021 43 H 11.000171 12.151761 12.254352 11.216326 9.962904 44 H 7.014321 8.168966 8.489943 7.729600 6.501223 45 H 5.329206 6.429437 6.741128 6.042297 4.859145 46 H 6.421047 7.399539 7.262008 6.094437 4.867347 47 H 6.813259 7.961410 8.092943 7.109210 5.798094 48 H 7.821611 8.914103 8.894067 7.769118 6.492666 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540043 5.452117 6.246946 7.041471 7.110345 33 H 3.005202 3.443736 3.813052 3.827492 3.426470 34 H 3.193453 3.610615 4.997684 5.877928 5.633163 35 H 2.759198 4.045884 5.007394 5.058982 4.098775 36 H 7.272053 8.294675 9.590877 10.017188 9.193742 37 H 8.274125 9.080825 10.453614 11.100102 10.457545 38 H 9.982511 10.553371 11.938927 12.772132 12.312990 39 H 8.089937 8.120072 9.405244 10.541951 10.525786 40 H 5.850215 6.084817 7.429895 8.437535 8.275418 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727344 3.960875 4.888626 4.939366 4.013476 45 H 3.452643 4.466923 5.684709 6.104940 5.407939 46 H 3.330324 3.687843 4.792084 5.498167 5.264226 47 H 4.011798 4.751967 5.685652 6.009997 5.441898 48 H 2.666239 3.208420 3.971881 4.291511 3.895797 31 32 33 34 35 31 C 0.000000 32 H 6.410374 0.000000 33 H 2.984201 4.160382 0.000000 34 H 4.430066 4.909324 4.875701 0.000000 35 H 2.818657 7.099812 4.744383 3.494972 0.000000 36 H 7.823395 8.663101 8.502253 5.195315 5.216845 37 H 9.077601 8.229692 9.178542 5.573985 6.813082 38 H 10.968000 8.938131 10.786157 6.955104 8.937258 39 H 9.385615 7.226569 9.370318 4.968729 8.062646 40 H 7.080433 6.352831 7.471903 2.715921 5.603369 41 H 3.370850 5.078030 4.009128 3.171223 4.529681 42 H 3.392097 7.805710 4.589869 6.932836 6.068854 43 H 2.137197 7.919111 3.974494 6.554143 4.569025 44 H 2.784325 5.161054 2.708196 3.634635 2.580657 45 H 4.090869 4.597304 3.803144 2.545202 3.048403 46 H 4.263315 7.282315 6.129575 2.637100 3.063331 47 H 4.439144 8.512255 6.751774 3.889870 2.521344 48 H 3.086526 7.768245 5.615624 3.735132 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326096 0.000000 38 H 4.728564 2.464888 0.000000 39 H 6.301716 4.962036 4.304054 0.000000 40 H 4.754048 4.300012 4.961698 2.480046 0.000000 41 H 8.193643 8.743176 10.008951 7.269793 5.398187 42 H 11.085451 12.184660 13.843030 11.518027 9.459349 43 H 9.705016 11.105827 13.066812 11.491535 9.196110 44 H 5.978351 7.015982 8.970814 8.255468 6.074790 45 H 4.762111 5.419520 7.242092 6.628752 4.570137 46 H 5.819548 6.867197 8.431483 6.313978 3.971835 47 H 5.435329 7.015064 8.902821 7.514541 5.115523 48 H 6.733428 8.114331 9.911778 8.023838 5.638294 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448038 5.935271 4.493578 0.000000 45 H 4.541765 7.160239 6.059353 1.774411 0.000000 46 H 3.525914 6.463368 6.099648 4.760781 4.392734 47 H 4.919664 6.934747 6.023507 4.926470 4.839244 48 H 3.562680 5.197692 4.597259 4.425897 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738607 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3308530196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2764750404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.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 87. Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2791 2671. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000175 -0.000003246 -0.000002195 2 9 -0.000000450 -0.000001500 -0.000001046 3 9 0.000002499 0.000003149 0.000001563 4 8 0.000000752 0.000000999 0.000000281 5 7 -0.000002322 0.000000950 0.000001202 6 7 -0.000002304 0.000001288 0.000001500 7 7 -0.000003064 0.000002538 0.000002607 8 7 0.000000444 -0.000001014 -0.000000797 9 7 -0.000000252 0.000001676 0.000001215 10 6 -0.000002830 0.000002468 0.000002406 11 6 -0.000002219 0.000001080 0.000001287 12 6 -0.000001521 -0.000000329 0.000000188 13 6 0.000000291 -0.000000061 -0.000000128 14 6 0.000000841 -0.000001358 -0.000001102 15 6 0.000002553 -0.000001091 -0.000001398 16 6 0.000000205 -0.000001767 -0.000001387 17 6 -0.000000565 -0.000002910 -0.000001892 18 6 -0.000000146 -0.000001619 -0.000001026 19 6 -0.000000149 0.000001044 0.000000910 20 6 -0.000000148 -0.000000920 -0.000000603 21 6 -0.000001023 -0.000001423 -0.000000739 22 6 -0.000001079 -0.000000719 -0.000000257 23 6 -0.000000218 0.000000433 0.000000333 24 6 0.000000637 0.000000923 0.000000422 25 6 0.000000660 0.000000269 0.000000002 26 6 0.000000764 0.000000363 0.000000101 27 6 0.000001418 0.000001554 0.000000737 28 6 0.000001840 0.000001970 0.000000902 29 6 0.000001452 0.000001247 0.000000525 30 6 0.000000713 0.000000052 -0.000000153 31 6 0.000000389 -0.000000338 -0.000000399 32 1 -0.000003237 0.000003194 0.000003045 33 1 -0.000002291 0.000000916 0.000001234 34 1 0.000000551 0.000000488 0.000000286 35 1 0.000000487 -0.000002063 -0.000001499 36 1 -0.000000914 -0.000003577 -0.000002276 37 1 -0.000001648 -0.000002322 -0.000001205 38 1 -0.000001678 -0.000001143 -0.000000360 39 1 0.000001282 0.000001829 0.000000964 40 1 0.000001311 0.000000628 0.000000110 41 1 0.000001710 0.000002148 0.000001096 42 1 0.000001780 0.000001607 0.000000677 43 1 0.000000434 -0.000000566 -0.000000509 44 1 -0.000001896 -0.000001059 -0.000000207 45 1 -0.000001840 -0.000000731 -0.000000013 46 1 0.000002988 -0.000000327 -0.000000986 47 1 0.000003026 -0.000001913 -0.000002107 48 1 0.000002942 -0.000000815 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003577 RMS 0.000001508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000046 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 27 DE= 3.09D-11 DEPred=-4.22D-12 R=-7.33D+00 Trust test=-7.33D+00 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00323 0.00362 0.00400 0.00839 Eigenvalues --- 0.00999 0.01196 0.01400 0.01621 0.01661 Eigenvalues --- 0.01804 0.01877 0.02031 0.02063 0.02116 Eigenvalues --- 0.02125 0.02144 0.02169 0.02172 0.02185 Eigenvalues --- 0.02189 0.02199 0.02212 0.02217 0.02221 Eigenvalues --- 0.02227 0.02242 0.02246 0.02294 0.02441 Eigenvalues --- 0.02480 0.02508 0.02654 0.03274 0.04201 Eigenvalues --- 0.04554 0.04876 0.04910 0.05447 0.05522 Eigenvalues --- 0.05645 0.05773 0.05868 0.06186 0.07057 Eigenvalues --- 0.07309 0.08294 0.08561 0.09329 0.12524 Eigenvalues --- 0.14638 0.15186 0.15502 0.15894 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16026 0.16051 0.16157 0.16352 0.18417 Eigenvalues --- 0.19111 0.19876 0.21273 0.21982 0.22129 Eigenvalues --- 0.22719 0.22995 0.23166 0.23508 0.23700 Eigenvalues --- 0.24039 0.24696 0.24884 0.24933 0.24998 Eigenvalues --- 0.25030 0.25108 0.25755 0.25906 0.26204 Eigenvalues --- 0.26747 0.27436 0.29178 0.30429 0.30561 Eigenvalues --- 0.30832 0.33121 0.33942 0.34431 0.34504 Eigenvalues --- 0.34599 0.34634 0.34752 0.35006 0.35298 Eigenvalues --- 0.35360 0.35383 0.35393 0.35431 0.35456 Eigenvalues --- 0.35655 0.35881 0.35928 0.36258 0.36920 Eigenvalues --- 0.39852 0.40972 0.41294 0.42263 0.42328 Eigenvalues --- 0.42944 0.43662 0.45372 0.46074 0.46472 Eigenvalues --- 0.46499 0.46873 0.47081 0.47198 0.47525 Eigenvalues --- 0.47581 0.47874 0.48412 0.50190 0.50672 Eigenvalues --- 0.51908 0.52666 0.54027 0.55741 0.58977 Eigenvalues --- 0.64064 0.66891 1.26220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.20357290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63113525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 -0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 -0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 -0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R18 2.93750 -0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95414 0.00000 0.00000 0.00000 0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 -0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64872 0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 -0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.070890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996034 7.975380 6.694663 2 9 0 -2.036654 10.788273 2.824818 3 9 0 2.442097 9.510211 0.036110 4 8 0 1.048094 8.396551 4.482557 5 7 0 1.087733 11.140180 5.107577 6 7 0 2.084959 10.850290 5.968424 7 7 0 2.744815 12.432057 4.489424 8 7 0 -0.526545 7.362007 6.472479 9 7 0 3.815079 4.284330 11.924576 10 6 0 3.051667 11.652174 5.558103 11 6 0 1.500519 12.074895 4.231076 12 6 0 -0.147768 10.400167 5.136148 13 6 0 -0.088378 9.166230 4.192636 14 6 0 -1.387537 8.313682 4.363320 15 6 0 -1.368860 7.090655 3.439339 16 6 0 -1.516092 7.867550 5.791408 17 6 0 -2.201060 7.295136 8.054646 18 6 0 -0.886213 7.038910 7.760700 19 6 0 3.019056 4.755520 11.219829 20 6 0 0.114871 6.460424 8.663598 21 6 0 -0.087492 6.430235 10.051252 22 6 0 0.859752 5.869564 10.893228 23 6 0 2.038451 5.333129 10.354619 24 6 0 2.256423 5.367086 8.970448 25 6 0 1.300039 5.926931 8.136888 26 6 0 0.049267 9.649100 2.757730 27 6 0 1.190361 9.339217 2.018295 28 6 0 1.331659 9.823192 0.725406 29 6 0 0.368002 10.619992 0.122751 30 6 0 -0.775741 10.936121 0.850174 31 6 0 -0.914292 10.450022 2.141072 32 1 0 4.012267 11.679213 6.053991 33 1 0 0.868772 12.458165 3.442390 34 1 0 0.877237 7.968550 5.343916 35 1 0 -2.246353 8.943784 4.116344 36 1 0 -2.738769 7.101290 8.972085 37 1 0 -0.984119 6.866183 10.480961 38 1 0 0.700706 5.851244 11.966540 39 1 0 3.170899 4.952758 8.558351 40 1 0 1.460660 5.949627 7.064373 41 1 0 1.965618 8.728226 2.463820 42 1 0 0.514325 10.982061 -0.889161 43 1 0 -1.561643 11.555046 0.430087 44 1 0 -0.969828 11.060777 4.857025 45 1 0 -0.293866 10.073088 6.167017 46 1 0 -0.484271 6.483149 3.642698 47 1 0 -2.260351 6.477196 3.593928 48 1 0 -1.340819 7.403447 2.392298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879392 0.000000 3 F 8.733000 5.428586 0.000000 4 O 4.628797 4.240767 4.791073 0.000000 5 N 5.404808 3.885437 5.496443 2.814200 0.000000 6 N 5.882943 5.183995 6.092267 3.050201 1.348908 7 N 7.594892 5.323099 5.334869 4.377696 2.190201 8 N 2.554206 5.227348 7.406380 2.740357 4.329369 9 N 9.347036 12.623376 13.058734 8.941487 10.045524 10 C 7.168352 5.840220 5.954157 3.971170 2.078977 11 C 6.564622 4.018028 5.006188 3.714586 1.346232 12 C 4.052305 3.010110 5.788766 2.423168 1.440451 13 C 4.016556 2.880578 4.878354 1.402865 2.473223 14 C 2.852519 2.985288 5.901062 2.439956 3.830140 15 C 3.745339 3.807357 5.653283 2.938593 5.021605 16 C 1.737160 4.195505 7.175587 2.927111 4.237645 17 C 1.715887 6.291274 9.526929 4.952770 5.855402 18 C 2.542588 6.304298 8.766657 4.041157 5.268390 19 C 8.186936 11.507846 12.166164 7.907757 9.047292 20 C 3.981147 7.579623 9.441967 4.701127 5.957504 21 C 4.702529 8.661009 10.779060 6.013843 6.928539 22 C 6.076965 9.883426 11.560067 6.893318 7.829759 23 C 6.761864 10.151993 11.139235 6.696750 7.883980 24 C 6.290524 9.251407 9.849992 5.547871 7.043877 25 C 4.973167 7.936262 8.931226 4.417763 6.033221 26 C 5.251155 2.377664 3.626588 2.354053 2.970440 27 C 6.422956 3.628205 2.350562 2.642243 3.577382 28 C 7.601011 4.084660 1.343934 4.028883 4.582290 29 C 7.842240 3.621030 2.353931 4.941066 5.063309 30 C 6.917639 2.347548 3.612534 4.792703 4.651844 31 C 5.585041 1.357063 4.071788 3.681068 3.644802 32 H 7.952680 6.914534 6.586721 4.693783 3.120762 33 H 6.753470 3.407556 4.771639 4.196524 2.134919 34 H 4.102046 4.773620 5.744416 0.976891 3.187381 35 H 2.854392 2.261449 6.241051 3.359607 4.113737 36 H 2.452931 7.202479 10.606410 6.014473 6.774154 37 H 4.428790 8.666438 11.305962 6.515579 7.171672 38 H 6.780157 10.744230 12.599827 7.912601 8.669948 39 H 7.116223 9.697692 9.691755 5.742656 7.384551 40 H 4.909428 7.322398 7.939613 3.580979 5.559672 41 H 6.563901 4.515783 2.594669 2.242133 3.684787 42 H 8.881279 4.509843 2.595915 5.985410 6.026165 43 H 7.356384 2.558967 4.512927 5.762754 5.391681 44 H 4.123360 2.311328 6.106285 3.363085 2.074281 45 H 3.461286 3.836547 6.737236 2.729293 2.042036 46 H 4.224949 4.648969 5.543844 2.591257 5.128840 47 H 3.521412 4.384856 6.631008 3.926753 5.936684 48 H 4.645125 3.482573 4.929557 3.326011 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386586 6.351355 0.000000 9 N 9.032213 11.082075 7.618867 0.000000 10 C 1.321327 1.358105 5.660850 9.767287 0.000000 11 C 2.204452 1.320068 5.598588 11.191069 2.084646 12 C 2.424946 3.593587 3.340609 9.959436 3.461495 13 C 3.273053 4.333669 2.940221 9.942475 4.231347 14 C 4.590095 5.835516 2.468916 10.023745 5.681511 15 C 5.697367 6.823164 3.159599 10.331888 6.696094 16 C 4.679278 6.378496 1.303317 8.881249 5.936517 17 C 5.946545 7.972480 2.304718 7.761136 7.266887 18 C 5.154293 7.278163 1.375960 6.857676 6.452948 19 C 8.099136 10.212873 6.473205 1.162902 8.923007 20 C 5.515082 7.746014 2.454642 5.390816 6.724815 21 C 6.397336 8.658970 3.724054 4.831594 7.570427 22 C 7.110728 9.361009 4.867466 3.508646 8.167413 23 C 7.048399 9.235488 5.076076 2.592518 7.997718 24 C 6.253564 8.380448 4.238450 3.511217 7.195752 25 C 5.436708 7.596580 2.857640 4.834267 6.518953 26 C 3.986911 4.243771 4.400195 11.269124 4.568238 27 C 4.322865 4.253053 5.166902 11.426960 4.620007 28 C 5.395520 4.792809 6.522209 12.738436 5.445967 29 C 6.096956 5.291564 7.192616 13.831342 6.149025 30 C 5.864082 5.279799 6.666836 13.710008 6.109531 31 C 4.878971 4.778315 5.333599 12.493985 5.371229 32 H 2.099750 2.149670 6.278074 9.443883 1.081383 33 H 3.231907 2.148604 6.090909 12.142478 3.144978 34 H 3.186381 4.913339 1.900566 8.093792 4.282886 35 H 5.081853 6.100738 3.318303 10.927943 6.122341 36 H 6.807740 8.864593 3.348124 7.720452 8.117571 37 H 6.756874 8.987905 4.064867 5.637578 7.964159 38 H 7.929944 10.168222 5.828658 3.486588 8.958007 39 H 6.532064 8.525117 4.881232 3.491881 7.341517 40 H 5.060370 7.092341 2.508812 5.651378 6.108944 41 H 4.098737 4.292852 4.913938 10.614830 4.393582 42 H 7.036386 6.000562 8.269338 14.830591 6.960917 43 H 6.668401 5.982720 7.427214 14.625174 6.898449 44 H 3.257490 3.976696 4.060431 10.897974 4.124765 45 H 2.510436 4.196741 2.738140 9.140165 3.749250 46 H 5.575111 6.821543 2.963417 9.586903 6.549080 47 H 6.606353 7.830324 3.474915 10.541308 7.671761 48 H 6.033686 6.810086 4.160847 11.277256 6.882437 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314574 1.554458 0.000000 14 C 4.743952 2.547098 1.563262 0.000000 15 C 5.805414 3.914472 2.552470 1.532933 0.000000 16 C 5.407063 2.952258 2.506194 1.501664 2.481425 17 C 7.153144 4.730206 4.783256 3.914734 4.694190 18 C 6.596657 4.328004 4.230025 3.663135 4.348538 19 C 10.233370 8.882679 8.859568 8.893272 9.232696 20 C 7.286258 5.294663 5.229933 4.917742 5.467315 21 C 8.261865 6.318405 6.465992 6.131073 6.767233 22 C 9.126937 7.394960 7.527609 7.325553 7.875166 23 C 9.123516 7.595186 7.562149 7.517762 7.906943 24 C 8.247892 6.768595 6.539042 6.571643 6.834217 25 C 7.286495 5.577671 5.289412 5.211474 5.526684 26 C 3.187689 2.501958 1.520218 2.534890 3.003550 27 C 3.532213 3.554885 2.528410 3.632688 3.691207 28 C 4.169940 4.687883 3.803918 4.786133 4.703721 29 C 4.503073 5.044650 4.345765 5.136478 5.145159 30 C 4.231863 4.364764 3.844090 4.426474 4.673668 31 C 3.583245 3.092010 2.557180 3.118701 3.630079 32 H 3.128652 4.447953 5.157035 6.583544 7.539747 33 H 1.080752 2.852635 3.509393 4.807888 5.815253 34 H 4.299879 2.646991 1.921534 2.491964 3.072956 35 H 4.884268 2.750475 2.170751 1.093430 2.159263 36 H 8.073752 5.684214 5.842233 4.953426 5.699828 37 H 8.506773 6.461854 6.755413 6.299487 7.055697 38 H 9.960469 8.250264 8.487954 8.260346 8.861850 39 H 8.499429 7.238734 6.887358 7.047938 7.168284 40 H 6.748930 5.110028 4.581804 4.582212 4.738037 41 H 3.813096 3.795145 2.720212 3.876029 3.840836 42 H 5.327635 6.089443 5.430023 6.190790 6.117625 43 H 4.908625 5.047752 4.694009 5.099713 5.387351 44 H 2.742784 1.090917 2.192641 2.822190 4.234493 45 H 3.312841 1.091337 2.182383 2.746807 4.182194 46 H 5.962651 4.205551 2.767325 2.164726 1.092207 47 H 6.773798 4.714992 3.508108 2.174040 1.093154 48 H 5.768599 4.234669 2.813758 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371450 0.000000 19 C 7.727874 6.611931 5.694784 0.000000 20 C 3.590198 2.535962 1.466984 4.227919 0.000000 21 C 4.717313 3.033424 2.501013 3.717644 1.402656 22 C 5.972031 4.411165 3.772068 2.451602 2.423884 23 C 6.315137 5.206995 4.265180 1.429617 2.798304 24 C 5.530866 4.942188 3.759607 2.452618 2.424002 25 C 4.147031 3.759845 2.481474 3.719105 1.402377 26 C 3.850645 6.217912 5.719958 10.216354 6.712022 27 C 4.871044 7.219247 6.525242 10.441390 7.321487 28 C 6.131770 8.519914 7.884577 11.775462 8.706531 29 C 6.577189 8.976063 8.528509 12.828299 9.503271 30 C 5.863449 8.197116 7.934471 12.654250 9.048461 31 C 4.511793 6.824913 6.573941 11.415884 7.714883 32 H 6.720155 7.863090 6.959912 8.695394 7.016801 33 H 5.681480 7.573219 7.148154 11.155403 7.987633 34 H 2.436898 4.156615 3.132863 7.031166 3.725042 35 H 2.120708 4.269697 4.331265 9.783945 5.693854 36 H 3.492678 1.080926 2.214341 6.611167 2.940941 37 H 4.824691 2.748082 2.727497 4.585437 2.162228 38 H 6.863813 5.080156 4.649511 2.670755 3.409359 39 H 6.174128 5.882040 4.631246 2.673093 3.409317 40 H 3.762966 4.024826 2.679408 4.595901 2.151647 41 H 4.892434 7.118447 6.248494 9.672632 6.856052 42 H 7.645441 10.047806 9.608852 13.844534 10.576387 43 H 6.507186 8.757259 8.636526 13.551195 9.826321 44 H 3.371673 5.091244 4.961223 9.805750 6.068758 45 H 2.549376 3.862324 3.478065 8.048782 4.410366 46 H 2.756479 4.803329 4.174730 8.524723 5.056573 47 H 2.704796 4.535476 4.423321 9.433486 5.598528 48 H 3.435122 5.728344 5.399935 10.195358 6.506730 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417300 2.791873 2.411676 1.386693 0.000000 26 C 7.973409 9.007114 8.960869 7.861618 6.659903 27 C 8.638488 9.534790 9.287749 8.077545 7.006633 28 C 10.024846 10.919637 10.648096 9.417684 8.373286 29 C 10.785948 11.781832 11.637544 10.461400 9.333804 30 C 10.268229 11.366959 11.386292 10.302767 9.082788 31 C 8.911410 10.036338 10.117492 9.084605 7.830161 32 H 7.767747 8.191983 7.916067 7.171586 6.692039 33 H 8.995968 9.946091 9.995658 9.097714 8.054894 34 H 5.045406 5.933036 5.779360 4.671349 3.485350 35 H 6.797186 8.063800 8.385252 7.525296 6.151672 36 H 2.940100 4.261137 5.278221 5.287665 4.288197 37 H 1.085653 2.136135 3.391482 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876700 3.410804 2.157243 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146093 1.084714 41 H 8.189331 8.969382 8.590500 7.329259 6.361914 42 H 11.864819 12.848410 12.675014 11.479317 10.375030 43 H 11.000164 12.151756 12.254356 11.216338 9.962915 44 H 7.014302 8.168954 8.489949 7.729622 6.501244 45 H 5.329188 6.429426 6.741136 6.042321 4.859171 46 H 6.421043 7.399532 7.261994 6.094417 4.867328 47 H 6.813263 7.961409 8.092930 7.109187 5.798073 48 H 7.821608 8.914097 8.894056 7.769104 6.492653 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540042 5.452116 6.246942 7.041465 7.110338 33 H 3.005195 3.443734 3.813051 3.827487 3.426460 34 H 3.193452 3.610613 4.997683 5.877927 5.633163 35 H 2.759198 4.045884 5.007394 5.058983 4.098777 36 H 7.272048 8.294671 9.590873 10.017185 9.193739 37 H 8.274105 9.080803 10.453593 11.100083 10.457527 38 H 9.982498 10.553354 11.938910 12.772118 12.312979 39 H 8.089957 8.120091 9.405262 10.541969 10.525805 40 H 5.850239 6.084840 7.429915 8.437554 8.275438 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384928 2.166175 1.084981 44 H 2.727348 3.960880 4.888634 4.939375 4.013485 45 H 3.452643 4.466922 5.684709 6.104943 5.407943 46 H 3.330327 3.687845 4.792085 5.498169 5.264229 47 H 4.011800 4.751967 5.685653 6.009997 5.441899 48 H 2.666241 3.208420 3.971881 4.291512 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410370 0.000000 33 H 2.984190 4.160383 0.000000 34 H 4.430066 4.909342 4.875707 0.000000 35 H 2.818659 7.099815 4.744375 3.494972 0.000000 36 H 7.823392 8.663090 8.502234 5.195310 5.216846 37 H 9.077584 8.229654 9.178505 5.573966 6.813077 38 H 10.967990 8.938115 10.786138 6.955091 8.937256 39 H 9.385636 7.226680 9.370377 4.968750 8.062650 40 H 7.080455 6.352930 7.471958 2.715953 5.603373 41 H 3.370850 5.078033 4.009129 3.171220 4.529680 42 H 3.392097 7.805702 4.589864 6.932835 6.068854 43 H 2.137197 7.919103 3.974483 6.554144 4.569027 44 H 2.784333 5.161053 2.708198 3.634636 2.580656 45 H 4.090874 4.597303 3.803145 2.545203 3.048409 46 H 4.263318 7.282326 6.129573 2.637094 3.063331 47 H 4.439145 8.512263 6.751768 3.889865 2.521343 48 H 3.086529 7.768250 5.615618 3.735126 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326108 0.000000 38 H 4.728569 2.464889 0.000000 39 H 6.301709 4.962036 4.304055 0.000000 40 H 4.754040 4.300012 4.961699 2.480047 0.000000 41 H 8.193638 8.743153 10.008932 7.269812 5.398211 42 H 11.085449 12.184641 13.843015 11.518045 9.459368 43 H 9.705014 11.105811 13.066802 11.491555 9.196128 44 H 5.978328 7.015946 8.970793 8.255503 6.074826 45 H 4.762094 5.419484 7.242072 6.628789 4.570179 46 H 5.819556 6.867198 8.431478 6.313953 3.971808 47 H 5.435343 7.015077 8.902825 7.514511 5.115489 48 H 6.733436 8.114331 9.911774 8.023820 5.638277 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525544 0.000000 44 H 4.448041 5.935281 4.493587 0.000000 45 H 4.541761 7.160241 6.059358 1.774411 0.000000 46 H 3.525916 6.463370 6.099651 4.760781 4.392733 47 H 4.919664 6.934748 6.023508 4.926468 4.839245 48 H 3.562680 5.197693 4.597261 4.425899 4.740423 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738605 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3306043778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2762263853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000001 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2398 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2390 71. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000400 -0.000003383 -0.000002208 2 9 -0.000000174 -0.000001632 -0.000001002 3 9 0.000002628 0.000003109 0.000001470 4 8 0.000000782 0.000000684 0.000000445 5 7 -0.000001774 0.000000564 0.000000866 6 7 -0.000002544 0.000001840 0.000001782 7 7 -0.000002587 0.000002378 0.000002059 8 7 0.000000291 -0.000001097 -0.000000694 9 7 -0.000000310 0.000001688 0.000001155 10 6 -0.000003076 0.000002106 0.000002582 11 6 -0.000002807 0.000001564 0.000002019 12 6 -0.000001499 -0.000000634 -0.000000010 13 6 0.000000313 0.000000212 -0.000000155 14 6 0.000000691 -0.000001669 -0.000001117 15 6 0.000002659 -0.000000897 -0.000001277 16 6 0.000000645 -0.000001566 -0.000001247 17 6 -0.000000484 -0.000002788 -0.000001961 18 6 0.000000005 -0.000001658 -0.000001143 19 6 -0.000000009 0.000001033 0.000001052 20 6 -0.000000106 -0.000000967 -0.000000669 21 6 -0.000001019 -0.000001388 -0.000000900 22 6 -0.000001027 -0.000000789 -0.000000258 23 6 -0.000000315 0.000000460 0.000000244 24 6 0.000000678 0.000000953 0.000000472 25 6 0.000000456 0.000000344 0.000000028 26 6 0.000000524 0.000000295 0.000000088 27 6 0.000001569 0.000001555 0.000000631 28 6 0.000001673 0.000001992 0.000001126 29 6 0.000001542 0.000001252 0.000000406 30 6 0.000000765 0.000000044 -0.000000134 31 6 0.000000075 -0.000000336 -0.000000112 32 1 -0.000003172 0.000003209 0.000002987 33 1 -0.000002282 0.000000997 0.000001182 34 1 0.000000566 0.000000562 0.000000201 35 1 0.000000434 -0.000001907 -0.000001582 36 1 -0.000000957 -0.000003571 -0.000002265 37 1 -0.000001676 -0.000002372 -0.000001190 38 1 -0.000001697 -0.000001173 -0.000000351 39 1 0.000001287 0.000001860 0.000000966 40 1 0.000001355 0.000000648 0.000000167 41 1 0.000001668 0.000002156 0.000001049 42 1 0.000001758 0.000001621 0.000000675 43 1 0.000000433 -0.000000557 -0.000000528 44 1 -0.000001955 -0.000000980 -0.000000310 45 1 -0.000001830 -0.000000678 -0.000000072 46 1 0.000002964 -0.000000318 -0.000000995 47 1 0.000003001 -0.000001944 -0.000002121 48 1 0.000002936 -0.000000823 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003571 RMS 0.000001513 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 0.000000069 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= -5.41D-11 DEPred=-1.07D-11 R= 5.05D+00 Trust test= 5.05D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00326 0.00387 0.00399 0.00839 Eigenvalues --- 0.00987 0.01199 0.01404 0.01623 0.01661 Eigenvalues --- 0.01807 0.01881 0.02034 0.02063 0.02114 Eigenvalues --- 0.02125 0.02142 0.02170 0.02182 0.02186 Eigenvalues --- 0.02190 0.02199 0.02211 0.02217 0.02218 Eigenvalues --- 0.02226 0.02242 0.02246 0.02289 0.02447 Eigenvalues --- 0.02470 0.02501 0.02720 0.03276 0.04147 Eigenvalues --- 0.04555 0.04865 0.04958 0.05455 0.05521 Eigenvalues --- 0.05641 0.05759 0.05860 0.06184 0.06986 Eigenvalues --- 0.07316 0.08295 0.08643 0.09315 0.12548 Eigenvalues --- 0.14686 0.15224 0.15514 0.15894 0.15986 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16025 0.16052 0.16165 0.16374 0.18298 Eigenvalues --- 0.19098 0.19942 0.21243 0.21994 0.22150 Eigenvalues --- 0.22740 0.22999 0.23164 0.23505 0.23663 Eigenvalues --- 0.24026 0.24691 0.24882 0.24934 0.24987 Eigenvalues --- 0.25031 0.25119 0.25811 0.25951 0.26190 Eigenvalues --- 0.26759 0.27330 0.29213 0.30359 0.30535 Eigenvalues --- 0.30890 0.33119 0.33962 0.34431 0.34503 Eigenvalues --- 0.34613 0.34636 0.34734 0.35003 0.35296 Eigenvalues --- 0.35360 0.35383 0.35392 0.35430 0.35453 Eigenvalues --- 0.35657 0.35885 0.35929 0.36242 0.36927 Eigenvalues --- 0.40005 0.40791 0.41247 0.42283 0.42328 Eigenvalues --- 0.42949 0.43700 0.45374 0.46049 0.46488 Eigenvalues --- 0.46510 0.46876 0.47090 0.47220 0.47479 Eigenvalues --- 0.47551 0.47862 0.48418 0.49989 0.50670 Eigenvalues --- 0.51819 0.52754 0.54006 0.55753 0.59002 Eigenvalues --- 0.63967 0.66842 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.09921486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59021878D-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 3.28276 0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 -0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 -0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 -0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 -0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R32 2.70159 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64872 0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 -0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 -0.00000 0.00000 -0.00000 -0.00000 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0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D104 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D105 -0.03106 0.00000 0.00000 -0.00000 -0.00000 -0.03107 D106 3.09919 -0.00000 0.00000 -0.00000 -0.00000 3.09919 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D110 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D113 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D114 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D115 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D116 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D117 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D118 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D119 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D120 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D121 3.13145 -0.00000 0.00000 -0.00000 -0.00000 3.13145 D122 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.717331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996044 7.975356 6.694654 2 9 0 -2.036652 10.788283 2.824827 3 9 0 2.442082 9.510204 0.036098 4 8 0 1.048088 8.396542 4.482550 5 7 0 1.087747 11.140166 5.107581 6 7 0 2.084968 10.850264 5.968430 7 7 0 2.744847 12.432021 4.489429 8 7 0 -0.526546 7.362015 6.472481 9 7 0 3.815092 4.284372 11.924586 10 6 0 3.051687 11.652135 5.558108 11 6 0 1.500545 12.074879 4.231083 12 6 0 -0.147761 10.400165 5.136146 13 6 0 -0.088380 9.166229 4.192633 14 6 0 -1.387543 8.313687 4.363321 15 6 0 -1.368875 7.090663 3.439336 16 6 0 -1.516095 7.867551 5.791407 17 6 0 -2.201069 7.295114 8.054637 18 6 0 -0.886218 7.038906 7.760698 19 6 0 3.019065 4.755553 11.219837 20 6 0 0.114869 6.460427 8.663598 21 6 0 -0.087512 6.430204 10.051248 22 6 0 0.859735 5.869542 10.893227 23 6 0 2.038457 5.333152 10.354624 24 6 0 2.256447 5.367142 8.970456 25 6 0 1.300059 5.926977 8.136895 26 6 0 0.049262 9.649099 2.757728 27 6 0 1.190352 9.339212 2.018288 28 6 0 1.331648 9.823189 0.725399 29 6 0 0.367993 10.619996 0.122750 30 6 0 -0.775746 10.936129 0.850178 31 6 0 -0.914295 10.450027 2.141075 32 1 0 4.012288 11.679159 6.053996 33 1 0 0.868804 12.458160 3.442397 34 1 0 0.877233 7.968549 5.343912 35 1 0 -2.246357 8.943794 4.116349 36 1 0 -2.738781 7.101258 8.972073 37 1 0 -0.984159 6.866117 10.480955 38 1 0 0.700673 5.851196 11.966536 39 1 0 3.170941 4.952849 8.558364 40 1 0 1.460695 5.949698 7.064382 41 1 0 1.965608 8.728217 2.463808 42 1 0 0.514313 10.982067 -0.889162 43 1 0 -1.561647 11.555059 0.430095 44 1 0 -0.969814 11.060784 4.857020 45 1 0 -0.293866 10.073088 6.167014 46 1 0 -0.484288 6.483152 3.642689 47 1 0 -2.260368 6.477207 3.593927 48 1 0 -1.340838 7.403457 2.392295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879401 0.000000 3 F 8.733003 5.428586 0.000000 4 O 4.628802 4.240766 4.791075 0.000000 5 N 5.404829 3.885442 5.496447 2.814198 0.000000 6 N 5.882957 5.183998 6.092278 3.050198 1.348908 7 N 7.594914 5.323111 5.334870 4.377685 2.190201 8 N 2.554206 5.227343 7.406382 2.740355 4.329356 9 N 9.347038 12.623366 13.058737 8.941484 10.045490 10 C 7.168367 5.840228 5.954165 3.971160 2.078977 11 C 6.564647 4.018041 5.006191 3.714582 1.346232 12 C 4.052328 3.010107 5.788765 2.423169 1.440451 13 C 4.016565 2.880576 4.878354 1.402865 2.473223 14 C 2.852518 2.985286 5.901062 2.439955 3.830139 15 C 3.745325 3.807353 5.653282 2.938593 5.021604 16 C 1.737161 4.195505 7.175588 2.927110 4.237644 17 C 1.715887 6.291278 9.526932 4.952774 5.855415 18 C 2.542588 6.304297 8.766660 4.041160 5.268388 19 C 8.186938 11.507836 12.166167 7.907754 9.047262 20 C 3.981147 7.579619 9.441971 4.701127 5.957492 21 C 4.702529 8.661014 10.779076 6.013856 6.928551 22 C 6.076964 9.883428 11.560081 6.893329 7.829762 23 C 6.761865 10.151986 11.139239 6.696748 7.883954 24 C 6.290526 9.251391 9.849984 5.547855 7.043825 25 C 4.973169 7.936246 8.931217 4.417745 6.033172 26 C 5.251162 2.377663 3.626588 2.354053 2.970445 27 C 6.422960 3.628204 2.350562 2.642244 3.577386 28 C 7.601014 4.084660 1.343934 4.028885 4.582295 29 C 7.842244 3.621030 2.353931 4.941066 5.063315 30 C 6.917644 2.347548 3.612534 4.792703 4.651851 31 C 5.585048 1.357062 4.071789 3.681068 3.644808 32 H 7.952693 6.914541 6.586729 4.693772 3.120762 33 H 6.753499 3.407573 4.771637 4.196522 2.134919 34 H 4.102052 4.773617 5.744418 0.976890 3.187370 35 H 2.854393 2.261447 6.241051 3.359606 4.113738 36 H 2.452930 7.202484 10.606413 6.014479 6.774171 37 H 4.428788 8.666454 11.305987 6.515603 7.171711 38 H 6.780156 10.744237 12.599849 7.912618 8.669965 39 H 7.116226 9.697668 9.691735 5.742629 7.384477 40 H 4.909431 7.322375 7.939590 3.580942 5.559597 41 H 6.563905 4.515783 2.594669 2.242135 3.684790 42 H 8.881283 4.509843 2.595916 5.985411 6.026172 43 H 7.356390 2.558968 4.512927 5.762754 5.391688 44 H 4.123393 2.311322 6.106277 3.363085 2.074281 45 H 3.461307 3.836538 6.737239 2.729298 2.042036 46 H 4.224936 4.648966 5.543842 2.591255 5.128838 47 H 3.521389 4.384853 6.631007 3.926752 5.936684 48 H 4.645112 3.482569 4.929557 3.326011 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386565 6.351337 0.000000 9 N 9.032168 11.082020 7.618868 0.000000 10 C 1.321327 1.358105 5.660826 9.767228 0.000000 11 C 2.204452 1.320069 5.598576 11.191028 2.084646 12 C 2.424946 3.593587 3.340603 9.959420 3.461495 13 C 3.273052 4.333666 2.940218 9.942470 4.231344 14 C 4.590091 5.835514 2.468917 10.023748 5.681506 15 C 5.697363 6.823160 3.159607 10.331904 6.696087 16 C 4.679270 6.378493 1.303317 8.881250 5.936509 17 C 5.946551 7.972491 2.304717 7.761138 7.266893 18 C 5.154282 7.278155 1.375960 6.857677 6.452936 19 C 8.099093 10.212823 6.473205 1.162902 8.922952 20 C 5.515060 7.745993 2.454642 5.390817 6.724789 21 C 6.397344 8.658978 3.724056 4.831594 7.570432 22 C 7.110725 9.361005 4.867468 3.508647 8.167406 23 C 7.048361 9.235445 5.076077 2.592518 7.997671 24 C 6.253495 8.380374 4.238449 3.511217 7.195669 25 C 5.436642 7.596514 2.857637 4.834268 6.518878 26 C 3.986917 4.243774 4.400193 11.269120 4.568242 27 C 4.322873 4.253053 5.166903 11.426959 4.620011 28 C 5.395530 4.792813 6.522209 12.738436 5.445975 29 C 6.096967 5.291574 7.192616 13.831340 6.149036 30 C 5.864091 5.279812 6.666835 13.710002 6.109543 31 C 4.878977 4.778325 5.333596 12.493978 5.371238 32 H 2.099750 2.149669 6.278047 9.443812 1.081383 33 H 3.231907 2.148604 6.090903 12.142444 3.144978 34 H 3.186366 4.913320 1.900565 8.093790 4.282865 35 H 5.081850 6.100740 3.318302 10.927942 6.122339 36 H 6.807751 8.864610 3.348124 7.720455 8.117583 37 H 6.756911 8.987945 4.064872 5.637577 7.964197 38 H 7.929958 10.168237 5.828660 3.486588 8.958019 39 H 6.531968 8.525011 4.881229 3.491882 7.341402 40 H 5.060274 7.092245 2.508807 5.651378 6.108837 41 H 4.098744 4.292846 4.913939 10.614832 4.393581 42 H 7.036398 6.000574 8.269338 14.830589 6.960930 43 H 6.668409 5.982737 7.427212 14.625167 6.898462 44 H 3.257490 3.976697 4.060430 10.897962 4.124765 45 H 2.510436 4.196742 2.738132 9.140153 3.749251 46 H 5.575106 6.821534 2.963428 9.586924 6.549071 47 H 6.606348 7.830320 3.474924 10.541329 7.671754 48 H 6.033686 6.810084 4.160854 11.277272 6.882434 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743955 2.547098 1.563261 0.000000 15 C 5.805415 3.914471 2.552469 1.532933 0.000000 16 C 5.407064 2.952260 2.506195 1.501664 2.481424 17 C 7.153158 4.730223 4.783263 3.914733 4.694183 18 C 6.596655 4.328009 4.230028 3.663136 4.348540 19 C 10.233334 8.882664 8.859564 8.893274 9.232711 20 C 7.286245 5.294660 5.229933 4.917743 5.467322 21 C 8.261877 6.318421 6.466003 6.131077 6.767235 22 C 9.126939 7.394969 7.527617 7.325556 7.875171 23 C 9.123486 7.595175 7.562145 7.517764 7.906956 24 C 8.247835 6.768565 6.539027 6.571643 6.834235 25 C 7.286444 5.577641 5.289396 5.211473 5.526701 26 C 3.187696 2.501958 1.520218 2.534889 3.003548 27 C 3.532217 3.554885 2.528410 3.632688 3.691205 28 C 4.169946 4.687882 3.803918 4.786133 4.703720 29 C 4.503083 5.044648 4.345764 5.136478 5.145158 30 C 4.231875 4.364762 3.844090 4.426474 4.673666 31 C 3.583257 3.092008 2.557179 3.118700 3.630076 32 H 3.128651 4.447953 5.157031 6.583537 7.539738 33 H 1.080752 2.852636 3.509396 4.807895 5.815259 34 H 4.299867 2.646987 1.921534 2.491966 3.072962 35 H 4.884274 2.750473 2.170751 1.093431 2.159263 36 H 8.073771 5.684233 5.842240 4.953425 5.699818 37 H 8.506812 6.461891 6.755436 6.299494 7.055694 38 H 9.960485 8.250284 8.487969 8.260351 8.861853 39 H 8.499347 7.238689 6.887333 7.047936 7.168307 40 H 6.748853 5.109979 4.581773 4.582209 4.738062 41 H 3.813095 3.795146 2.720213 3.876029 3.840835 42 H 5.327645 6.089441 5.430023 6.190790 6.117624 43 H 4.908639 5.047749 4.694009 5.099713 5.387349 44 H 2.742783 1.090917 2.192641 2.822194 4.234494 45 H 3.312840 1.091337 2.182384 2.746804 4.182192 46 H 5.962649 4.205550 2.767324 2.164726 1.092207 47 H 6.773800 4.714992 3.508108 2.174040 1.093154 48 H 5.768603 4.234667 2.813757 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611933 5.694785 0.000000 20 C 3.590198 2.535962 1.466984 4.227920 0.000000 21 C 4.717314 3.033421 2.501013 3.717644 1.402656 22 C 5.972032 4.411164 3.772068 2.451603 2.423884 23 C 6.315137 5.206997 4.265181 1.429618 2.798304 24 C 5.530865 4.942191 3.759608 2.452619 2.424003 25 C 4.147030 3.759848 2.481474 3.719106 1.402376 26 C 3.850646 6.217917 5.719960 10.216350 6.712022 27 C 4.871044 7.219251 6.525245 10.441390 7.321490 28 C 6.131770 8.519917 7.884579 11.775463 8.706533 29 C 6.577189 8.976066 8.528511 12.828297 9.503272 30 C 5.863449 8.197120 7.934472 12.654246 9.048460 31 C 4.511793 6.824917 6.573941 11.415878 7.714882 32 H 6.720143 7.863092 6.959895 8.695327 7.016770 33 H 5.681486 7.573237 7.148156 11.155372 7.987625 34 H 2.436898 4.156620 3.132866 7.031164 3.725042 35 H 2.120708 4.269697 4.331265 9.783944 5.693854 36 H 3.492678 1.080926 2.214341 6.611170 2.940942 37 H 4.824695 2.748077 2.727498 4.585436 2.162228 38 H 6.863815 5.080153 4.649511 2.670756 3.409359 39 H 6.174127 5.882044 4.631246 2.673093 3.409317 40 H 3.762965 4.024832 2.679409 4.595901 2.151647 41 H 4.892435 7.118451 6.248498 9.672635 6.856056 42 H 7.645441 10.047809 9.608854 13.844533 10.576389 43 H 6.507186 8.757262 8.636526 13.551189 9.826319 44 H 3.371682 5.091269 4.961234 9.805740 6.068761 45 H 2.549376 3.862341 3.478070 8.048770 4.410364 46 H 2.756478 4.803322 4.174734 8.524743 5.056583 47 H 2.704795 4.535463 4.423322 9.433504 5.598535 48 H 3.435122 5.728338 5.399937 10.195373 6.506737 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973420 9.007123 8.960866 7.861604 6.659889 27 C 8.638502 9.534802 9.287749 8.077533 7.006620 28 C 10.024860 10.919649 10.648097 9.417673 8.373275 29 C 10.785959 11.781842 11.637543 10.461388 9.333793 30 C 10.268238 11.366967 11.386289 10.302753 9.082775 31 C 8.911419 10.036344 10.117487 9.084590 7.830147 32 H 7.767748 8.191971 7.916010 7.171490 6.691954 33 H 8.995982 9.946096 9.995634 9.097666 8.054851 34 H 5.045418 5.933045 5.779358 4.671334 3.485333 35 H 6.797188 8.063802 8.385251 7.525293 6.151669 36 H 2.940095 4.261135 5.278224 5.287671 4.288203 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189347 8.969397 8.590503 7.329248 6.361903 42 H 11.864831 12.848420 12.675013 11.479307 10.375019 43 H 11.000173 12.151762 12.254352 11.216324 9.962902 44 H 7.014323 8.168968 8.489942 7.729597 6.501221 45 H 5.329208 6.429438 6.741127 6.042293 4.859142 46 H 6.421048 7.399541 7.262011 6.094441 4.867351 47 H 6.813260 7.961412 8.092946 7.109214 5.798098 48 H 7.821611 8.914104 8.894069 7.769121 6.492669 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540045 5.452120 6.246951 7.041477 7.110350 33 H 3.005202 3.443736 3.813053 3.827495 3.426474 34 H 3.193452 3.610615 4.997684 5.877928 5.633163 35 H 2.759198 4.045884 5.007394 5.058983 4.098776 36 H 7.272054 8.294676 9.590877 10.017189 9.193743 37 H 8.274127 9.080827 10.453616 11.100105 10.457547 38 H 9.982513 10.553373 11.938928 12.772134 12.312992 39 H 8.089934 8.120068 9.405240 10.541948 10.525783 40 H 5.850212 6.084813 7.429891 8.437532 8.275415 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166175 1.084981 44 H 2.727343 3.960874 4.888625 4.939366 4.013475 45 H 3.452643 4.466924 5.684709 6.104941 5.407938 46 H 3.330323 3.687842 4.792082 5.498166 5.264225 47 H 4.011798 4.751966 5.685651 6.009996 5.441897 48 H 2.666238 3.208419 3.971880 4.291510 3.895796 31 32 33 34 35 31 C 0.000000 32 H 6.410378 0.000000 33 H 2.984205 4.160383 0.000000 34 H 4.430066 4.909319 4.875699 0.000000 35 H 2.818658 7.099812 4.744386 3.494972 0.000000 36 H 7.823397 8.663099 8.502257 5.195315 5.216845 37 H 9.077604 8.229691 9.178545 5.573988 6.813082 38 H 10.968002 8.938125 10.786157 6.955106 8.937258 39 H 9.385613 7.226546 9.370306 4.968726 8.062645 40 H 7.080431 6.352812 7.471893 2.715916 5.603369 41 H 3.370850 5.078032 4.009126 3.171223 4.529681 42 H 3.392097 7.805716 4.589871 6.932836 6.068854 43 H 2.137197 7.919116 3.974499 6.554143 4.569026 44 H 2.784325 5.161054 2.708197 3.634635 2.580659 45 H 4.090869 4.597304 3.803144 2.545203 3.048401 46 H 4.263315 7.282313 6.129575 2.637101 3.063331 47 H 4.439143 8.512253 6.751775 3.889870 2.521344 48 H 3.086525 7.768245 5.615625 3.735132 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326095 0.000000 38 H 4.728563 2.464888 0.000000 39 H 6.301716 4.962036 4.304055 0.000000 40 H 4.754049 4.300012 4.961698 2.480046 0.000000 41 H 8.193643 8.743179 10.008953 7.269790 5.398183 42 H 11.085452 12.184663 13.843032 11.518024 9.459346 43 H 9.705018 11.105829 13.066814 11.491533 9.196107 44 H 5.978357 7.015987 8.970817 8.255463 6.074786 45 H 4.762114 5.419524 7.242094 6.628747 4.570131 46 H 5.819546 6.867198 8.431484 6.313983 3.971840 47 H 5.435326 7.015063 8.902822 7.514547 5.115529 48 H 6.733427 8.114331 9.911779 8.023841 5.638298 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448037 5.935271 4.493577 0.000000 45 H 4.541766 7.160239 6.059352 1.774411 0.000000 46 H 3.525913 6.463367 6.099648 4.760782 4.392734 47 H 4.919663 6.934746 6.023506 4.926471 4.839243 48 H 3.562680 5.197691 4.597259 4.425897 4.740420 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333912 0.0738607 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3308531690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2764751958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000000 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3452. 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 4.00D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3336 926. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000061 -0.000003225 -0.000002219 2 9 -0.000000429 -0.000001528 -0.000001035 3 9 0.000002509 0.000003154 0.000001549 4 8 0.000000753 0.000001012 0.000000228 5 7 -0.000002446 0.000001135 0.000001164 6 7 -0.000002177 0.000001185 0.000001512 7 7 -0.000003243 0.000002616 0.000002682 8 7 0.000000432 -0.000000987 -0.000000782 9 7 -0.000000261 0.000001681 0.000001201 10 6 -0.000002782 0.000002444 0.000002401 11 6 -0.000002058 0.000000986 0.000001154 12 6 -0.000001616 -0.000000432 0.000000184 13 6 0.000000435 0.000000074 -0.000000140 14 6 0.000000770 -0.000001507 -0.000001042 15 6 0.000002567 -0.000001055 -0.000001369 16 6 0.000000045 -0.000001724 -0.000001480 17 6 -0.000000583 -0.000002907 -0.000001909 18 6 -0.000000134 -0.000001660 -0.000000972 19 6 -0.000000184 0.000001061 0.000000893 20 6 -0.000000098 -0.000000926 -0.000000620 21 6 -0.000000991 -0.000001434 -0.000000747 22 6 -0.000000995 -0.000000746 -0.000000282 23 6 -0.000000256 0.000000458 0.000000305 24 6 0.000000610 0.000000921 0.000000479 25 6 0.000000650 0.000000257 0.000000051 26 6 0.000000714 0.000000384 0.000000089 27 6 0.000001422 0.000001566 0.000000722 28 6 0.000001824 0.000001963 0.000000928 29 6 0.000001444 0.000001252 0.000000518 30 6 0.000000727 0.000000031 -0.000000124 31 6 0.000000417 -0.000000337 -0.000000380 32 1 -0.000003240 0.000003206 0.000003049 33 1 -0.000002269 0.000000877 0.000001267 34 1 0.000000562 0.000000472 0.000000341 35 1 0.000000490 -0.000002029 -0.000001502 36 1 -0.000000919 -0.000003586 -0.000002261 37 1 -0.000001667 -0.000002307 -0.000001199 38 1 -0.000001674 -0.000001142 -0.000000373 39 1 0.000001266 0.000001828 0.000000975 40 1 0.000001317 0.000000620 0.000000102 41 1 0.000001703 0.000002152 0.000001101 42 1 0.000001780 0.000001607 0.000000682 43 1 0.000000438 -0.000000569 -0.000000515 44 1 -0.000001894 -0.000001048 -0.000000213 45 1 -0.000001841 -0.000000716 0.000000018 46 1 0.000002972 -0.000000320 -0.000000999 47 1 0.000003028 -0.000001930 -0.000002121 48 1 0.000002940 -0.000000829 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003586 RMS 0.000001510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000061 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= 3.96D-11 DEPred=-1.72D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00268 0.00321 0.00358 0.00400 0.00838 Eigenvalues --- 0.01002 0.01195 0.01414 0.01619 0.01665 Eigenvalues --- 0.01804 0.01878 0.02029 0.02063 0.02116 Eigenvalues --- 0.02125 0.02144 0.02170 0.02176 0.02185 Eigenvalues --- 0.02189 0.02199 0.02212 0.02217 0.02222 Eigenvalues --- 0.02227 0.02242 0.02248 0.02297 0.02441 Eigenvalues --- 0.02492 0.02519 0.02859 0.03272 0.04215 Eigenvalues --- 0.04550 0.04878 0.04954 0.05445 0.05526 Eigenvalues --- 0.05647 0.05795 0.05861 0.06184 0.07068 Eigenvalues --- 0.07318 0.08292 0.08571 0.09325 0.12520 Eigenvalues --- 0.14587 0.15204 0.15514 0.15896 0.15986 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16026 0.16053 0.16163 0.16357 0.18392 Eigenvalues --- 0.19109 0.19873 0.21291 0.21985 0.22122 Eigenvalues --- 0.22737 0.22998 0.23169 0.23507 0.23674 Eigenvalues --- 0.24007 0.24703 0.24895 0.24939 0.24995 Eigenvalues --- 0.25033 0.25154 0.25751 0.25909 0.26287 Eigenvalues --- 0.26754 0.27397 0.29184 0.30467 0.30549 Eigenvalues --- 0.30852 0.33118 0.33940 0.34432 0.34507 Eigenvalues --- 0.34589 0.34655 0.34739 0.35005 0.35296 Eigenvalues --- 0.35360 0.35388 0.35392 0.35430 0.35454 Eigenvalues --- 0.35656 0.35869 0.35929 0.36271 0.36919 Eigenvalues --- 0.39892 0.41024 0.41288 0.42270 0.42325 Eigenvalues --- 0.42943 0.43686 0.45376 0.45970 0.46479 Eigenvalues --- 0.46496 0.46864 0.47093 0.47213 0.47494 Eigenvalues --- 0.47648 0.47870 0.48445 0.50059 0.50695 Eigenvalues --- 0.51913 0.52712 0.54047 0.55736 0.59005 Eigenvalues --- 0.64021 0.66934 1.26224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.98489699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67529480D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 -0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 -0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R18 2.93750 -0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95414 0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 -0.00000 0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04265 -0.00000 0.00000 0.00000 0.00000 2.04265 R31 2.77220 0.00000 0.00000 -0.00000 -0.00000 2.77220 R32 2.70159 0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64872 -0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 -0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 -0.00000 0.00000 0.00000 0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 -0.00000 0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 0.00000 0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A16 1.90727 -0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.91830 0.00000 0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 -0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A22 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A23 1.87128 -0.00000 0.00000 -0.00000 -0.00000 1.87128 A24 1.91228 -0.00000 0.00000 -0.00000 -0.00000 1.91228 A25 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A26 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A27 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A28 1.91453 -0.00000 0.00000 -0.00000 -0.00000 1.91453 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A31 1.91048 0.00000 0.00000 -0.00000 -0.00000 1.91048 A32 1.89523 -0.00000 0.00000 0.00000 0.00000 1.89523 A33 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A34 1.93110 0.00000 0.00000 -0.00000 -0.00000 1.93110 A35 1.92768 0.00000 0.00000 -0.00000 -0.00000 1.92768 A36 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89307 -0.00000 0.00000 0.00000 0.00000 1.89307 A38 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A39 1.98143 -0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A41 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A42 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24635 -0.00000 0.00000 -0.00000 -0.00000 2.24635 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08340 0.00000 0.00000 0.00000 0.00000 2.08340 A47 2.20931 0.00000 0.00000 -0.00000 -0.00000 2.20931 A48 2.11640 -0.00000 0.00000 -0.00000 -0.00000 2.11640 A49 2.08928 0.00000 0.00000 -0.00000 -0.00000 2.08928 A50 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A51 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10732 A52 2.09680 0.00000 0.00000 -0.00000 -0.00000 2.09680 A53 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A54 2.08960 -0.00000 0.00000 -0.00000 -0.00000 2.08960 A55 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A56 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A57 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A58 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A59 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A60 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A61 2.09069 -0.00000 0.00000 -0.00000 -0.00000 2.09069 A62 2.10254 0.00000 0.00000 0.00000 0.00000 2.10254 A63 2.10677 0.00000 0.00000 -0.00000 -0.00000 2.10677 A64 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08121 A65 2.09517 -0.00000 0.00000 0.00000 0.00000 2.09517 A66 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A67 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A68 2.04640 -0.00000 0.00000 -0.00000 -0.00000 2.04640 A69 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A70 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A71 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A72 2.07231 0.00000 0.00000 0.00000 0.00000 2.07231 A73 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A75 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12072 -0.00000 0.00000 0.00000 0.00000 2.12072 A78 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A79 2.12051 -0.00000 0.00000 0.00000 0.00000 2.12051 A80 2.08078 0.00000 0.00000 -0.00000 -0.00000 2.08078 A81 2.08417 0.00000 0.00000 0.00000 0.00000 2.08417 A82 2.05378 -0.00000 0.00000 -0.00000 -0.00000 2.05378 A83 2.14518 -0.00000 0.00000 0.00000 0.00000 2.14518 A84 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 A85 3.14356 -0.00000 0.00000 -0.00000 -0.00000 3.14356 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00003 D2 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D3 0.00790 -0.00000 0.00000 0.00000 0.00000 0.00791 D4 -3.10773 0.00000 0.00000 0.00000 0.00000 -3.10772 D5 1.24368 -0.00000 0.00000 0.00001 0.00001 1.24369 D6 -0.87013 0.00000 0.00000 0.00001 0.00001 -0.87012 D7 -2.97545 -0.00000 0.00000 0.00001 0.00001 -2.97544 D8 0.00999 0.00000 0.00000 0.00001 0.00001 0.00999 D9 3.05715 0.00000 0.00000 0.00001 0.00001 3.05716 D10 -0.01218 -0.00000 0.00000 -0.00001 -0.00001 -0.01219 D11 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D12 -3.04894 -0.00000 0.00000 -0.00001 -0.00001 -3.04895 D13 0.09807 0.00000 0.00000 -0.00000 -0.00000 0.09806 D14 -1.57456 0.00000 0.00000 -0.00000 -0.00000 -1.57456 D15 2.56864 0.00000 0.00000 -0.00000 -0.00000 2.56863 D16 0.51816 0.00000 0.00000 -0.00000 -0.00000 0.51815 D17 1.45220 -0.00000 0.00000 -0.00000 -0.00000 1.45220 D18 -0.68779 -0.00000 0.00000 -0.00000 -0.00000 -0.68779 D19 -2.73827 -0.00000 0.00000 -0.00000 -0.00000 -2.73827 D20 -0.00496 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D21 3.12899 -0.00000 0.00000 -0.00000 -0.00000 3.12899 D22 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D23 -3.13581 -0.00000 0.00000 -0.00000 -0.00000 -3.13581 D24 0.00837 0.00000 0.00000 0.00001 0.00001 0.00837 D25 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D26 -0.00805 0.00000 0.00000 0.00000 0.00000 -0.00805 D27 3.13336 -0.00000 0.00000 -0.00001 -0.00001 3.13335 D28 0.01452 -0.00000 0.00000 -0.00000 -0.00000 0.01452 D29 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0.00000 -0.00000 -0.00000 0.03027 D103 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D104 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D105 -0.03107 -0.00000 0.00000 0.00000 0.00000 -0.03106 D106 3.09919 -0.00000 0.00000 0.00000 0.00000 3.09919 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D110 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D113 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D114 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D117 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D118 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D119 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D120 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D121 3.13145 0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.030071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996032 7.975384 6.694663 2 9 0 -2.036653 10.788272 2.824819 3 9 0 2.442098 9.510210 0.036110 4 8 0 1.048096 8.396553 4.482560 5 7 0 1.087731 11.140183 5.107577 6 7 0 2.084957 10.850296 5.968425 7 7 0 2.744810 12.432063 4.489423 8 7 0 -0.526543 7.362006 6.472479 9 7 0 3.815075 4.284322 11.924575 10 6 0 3.051663 11.652183 5.558103 11 6 0 1.500515 12.074898 4.231075 12 6 0 -0.147769 10.400168 5.136148 13 6 0 -0.088377 9.166231 4.192637 14 6 0 -1.387535 8.313682 4.363320 15 6 0 -1.368856 7.090654 3.439340 16 6 0 -1.516090 7.867550 5.791408 17 6 0 -2.201058 7.295139 8.054647 18 6 0 -0.886212 7.038911 7.760700 19 6 0 3.019053 4.755513 11.219828 20 6 0 0.114872 6.460424 8.663598 21 6 0 -0.087488 6.430241 10.051252 22 6 0 0.859755 5.869568 10.893228 23 6 0 2.038450 5.333125 10.354618 24 6 0 2.256418 5.367075 8.970446 25 6 0 1.300035 5.926923 8.136887 26 6 0 0.049269 9.649100 2.757731 27 6 0 1.190362 9.339217 2.018296 28 6 0 1.331660 9.823191 0.725406 29 6 0 0.368002 10.619990 0.122751 30 6 0 -0.775741 10.936119 0.850174 31 6 0 -0.914292 10.450021 2.141072 32 1 0 4.012263 11.679224 6.053992 33 1 0 0.868768 12.458166 3.442388 34 1 0 0.877237 7.968550 5.343917 35 1 0 -2.246352 8.943782 4.116342 36 1 0 -2.738766 7.101295 8.972087 37 1 0 -0.984112 6.866196 10.480962 38 1 0 0.700711 5.851253 11.966541 39 1 0 3.170891 4.952741 8.558349 40 1 0 1.460654 5.949614 7.064371 41 1 0 1.965620 8.728227 2.463820 42 1 0 0.514324 10.982059 -0.889161 43 1 0 -1.561644 11.555044 0.430087 44 1 0 -0.969831 11.060777 4.857025 45 1 0 -0.293866 10.073089 6.167017 46 1 0 -0.484267 6.483148 3.642700 47 1 0 -2.260347 6.477194 3.593928 48 1 0 -1.340814 7.403445 2.392298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879389 0.000000 3 F 8.732999 5.428586 0.000000 4 O 4.628796 4.240766 4.791074 0.000000 5 N 5.404804 3.885434 5.496445 2.814200 0.000000 6 N 5.882940 5.183992 6.092269 3.050202 1.348908 7 N 7.594889 5.323095 5.334873 4.377697 2.190201 8 N 2.554206 5.227346 7.406380 2.740356 4.329371 9 N 9.347036 12.623377 13.058736 8.941488 10.045531 10 C 7.168349 5.840217 5.954161 3.971172 2.078977 11 C 6.564618 4.018024 5.006189 3.714586 1.346232 12 C 4.052301 3.010108 5.788767 2.423168 1.440450 13 C 4.016554 2.880577 4.878354 1.402865 2.473223 14 C 2.852520 2.985287 5.901061 2.439956 3.830140 15 C 3.745341 3.807357 5.653282 2.938594 5.021605 16 C 1.737160 4.195504 7.175586 2.927111 4.237645 17 C 1.715888 6.291272 9.526928 4.952768 5.855400 18 C 2.542588 6.304296 8.766656 4.041156 5.268391 19 C 8.186936 11.507846 12.166165 7.907757 9.047299 20 C 3.981146 7.579622 9.441967 4.701126 5.957506 21 C 4.702529 8.661005 10.779058 6.013839 6.928536 22 C 6.076964 9.883423 11.560065 6.893315 7.829758 23 C 6.761864 10.151993 11.139236 6.696750 7.883985 24 C 6.290524 9.251409 9.849996 5.547874 7.043888 25 C 4.973167 7.936263 8.931229 4.417766 6.033231 26 C 5.251154 2.377663 3.626588 2.354053 2.970440 27 C 6.422955 3.628204 2.350562 2.642244 3.577383 28 C 7.601009 4.084660 1.343934 4.028885 4.582292 29 C 7.842238 3.621030 2.353931 4.941066 5.063310 30 C 6.917637 2.347548 3.612534 4.792703 4.651844 31 C 5.585039 1.357063 4.071788 3.681068 3.644801 32 H 7.952678 6.914531 6.586725 4.693785 3.120762 33 H 6.753466 3.407552 4.771640 4.196524 2.134919 34 H 4.102045 4.773619 5.744417 0.976890 3.187384 35 H 2.854392 2.261448 6.241049 3.359607 4.113736 36 H 2.452932 7.202476 10.606409 6.014471 6.774151 37 H 4.428789 8.666432 11.305957 6.515573 7.171663 38 H 6.780157 10.744226 12.599825 7.912597 8.669944 39 H 7.116223 9.697696 9.691761 5.742661 7.384566 40 H 4.909427 7.322402 7.939618 3.580986 5.559687 41 H 6.563901 4.515783 2.594669 2.242135 3.684789 42 H 8.881277 4.509844 2.595915 5.985411 6.026166 43 H 7.356381 2.558967 4.512927 5.762754 5.391679 44 H 4.123354 2.311326 6.106287 3.363085 2.074281 45 H 3.461282 3.836546 6.737237 2.729292 2.042036 46 H 4.224951 4.648970 5.543844 2.591257 5.128841 47 H 3.521415 4.384856 6.631006 3.926753 5.936684 48 H 4.645127 3.482574 4.929554 3.326011 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386590 6.351357 0.000000 9 N 9.032223 11.082087 7.618868 0.000000 10 C 1.321327 1.358105 5.660853 9.767299 0.000000 11 C 2.204452 1.320068 5.598590 11.191077 2.084647 12 C 2.424946 3.593586 3.340610 9.959440 3.461495 13 C 3.273054 4.333669 2.940221 9.942476 4.231348 14 C 4.590096 5.835516 2.468916 10.023745 5.681512 15 C 5.697368 6.823165 3.159597 10.331885 6.696095 16 C 4.679279 6.378497 1.303317 8.881249 5.936518 17 C 5.946544 7.972478 2.304718 7.761135 7.266886 18 C 5.154295 7.278164 1.375960 6.857676 6.452950 19 C 8.099145 10.212883 6.473205 1.162902 8.923018 20 C 5.515086 7.746018 2.454642 5.390816 6.724820 21 C 6.397334 8.658968 3.724053 4.831594 7.570425 22 C 7.110729 9.361009 4.867465 3.508646 8.167414 23 C 7.048406 9.235496 5.076076 2.592518 7.997728 24 C 6.253578 8.380462 4.238451 3.511217 7.195768 25 C 5.436721 7.596593 2.857640 4.834268 6.518967 26 C 3.986911 4.243771 4.400194 11.269125 4.568238 27 C 4.322867 4.253055 5.166902 11.426962 4.620010 28 C 5.395521 4.792811 6.522208 12.738438 5.445970 29 C 6.096957 5.291564 7.192616 13.831344 6.149025 30 C 5.864081 5.279797 6.666835 13.710009 6.109530 31 C 4.878970 4.778313 5.333598 12.493986 5.371228 32 H 2.099750 2.149670 6.278078 9.443898 1.081383 33 H 3.231907 2.148603 6.090910 12.142485 3.144978 34 H 3.186386 4.913343 1.900565 8.093793 4.282890 35 H 5.081854 6.100736 3.318303 10.927944 6.122341 36 H 6.807738 8.864591 3.348124 7.720450 8.117569 37 H 6.756865 8.987896 4.064866 5.637578 7.964150 38 H 7.929941 10.168219 5.828657 3.486588 8.958003 39 H 6.532084 8.525137 4.881233 3.491881 7.341540 40 H 5.060389 7.092359 2.508813 5.651379 6.108964 41 H 4.098740 4.292855 4.913938 10.614832 4.393585 42 H 7.036387 6.000563 8.269337 14.830593 6.960918 43 H 6.668399 5.982718 7.427213 14.625175 6.898448 44 H 3.257490 3.976696 4.060431 10.897978 4.124764 45 H 2.510436 4.196741 2.738141 9.140169 3.749250 46 H 5.575113 6.821544 2.963415 9.586899 6.549083 47 H 6.606354 7.830324 3.474913 10.541305 7.671762 48 H 6.033687 6.810086 4.160845 11.277253 6.882438 11 12 13 14 15 11 C 0.000000 12 C 2.518078 0.000000 13 C 3.314574 1.554458 0.000000 14 C 4.743951 2.547098 1.563261 0.000000 15 C 5.805413 3.914472 2.552470 1.532933 0.000000 16 C 5.407062 2.952257 2.506194 1.501664 2.481425 17 C 7.153141 4.730204 4.783254 3.914734 4.694191 18 C 6.596657 4.328004 4.230024 3.663135 4.348537 19 C 10.233378 8.882682 8.859569 8.893272 9.232693 20 C 7.286260 5.294664 5.229933 4.917742 5.467313 21 C 8.261862 6.318401 6.465989 6.131072 6.767232 22 C 9.126937 7.394958 7.527607 7.325552 7.875164 23 C 9.123522 7.595189 7.562149 7.517762 7.906941 24 C 8.247903 6.768602 6.539045 6.571643 6.834213 25 C 7.286505 5.577678 5.289415 5.211474 5.526681 26 C 3.187688 2.501959 1.520219 2.534889 3.003550 27 C 3.532214 3.554886 2.528410 3.632687 3.691206 28 C 4.169941 4.687884 3.803918 4.786132 4.703720 29 C 4.503073 5.044650 4.345765 5.136477 5.145158 30 C 4.231861 4.364764 3.844090 4.426473 4.673667 31 C 3.583243 3.092010 2.557180 3.118700 3.630079 32 H 3.128652 4.447953 5.157036 6.583545 7.539749 33 H 1.080752 2.852635 3.509392 4.807886 5.815252 34 H 4.299882 2.646992 1.921535 2.491963 3.072955 35 H 4.884266 2.750475 2.170751 1.093430 2.159263 36 H 8.073749 5.684211 5.842231 4.953427 5.699829 37 H 8.506764 6.461846 6.755408 6.299485 7.055697 38 H 9.960465 8.250261 8.487951 8.260345 8.861850 39 H 8.499446 7.238744 6.887363 7.047939 7.168279 40 H 6.748945 5.110038 4.581809 4.582213 4.738032 41 H 3.813098 3.795146 2.720213 3.876029 3.840835 42 H 5.327634 6.089443 5.430023 6.190789 6.117624 43 H 4.908622 5.047751 4.694009 5.099712 5.387350 44 H 2.742784 1.090917 2.192641 2.822189 4.234492 45 H 3.312841 1.091337 2.182383 2.746808 4.182194 46 H 5.962651 4.205551 2.767325 2.164726 1.092207 47 H 6.773797 4.714992 3.508108 2.174040 1.093154 48 H 5.768598 4.234669 2.813758 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371450 0.000000 19 C 7.727874 6.611931 5.694784 0.000000 20 C 3.590197 2.535961 1.466984 4.227919 0.000000 21 C 4.717312 3.033424 2.501013 3.717644 1.402656 22 C 5.972030 4.411164 3.772068 2.451603 2.423884 23 C 6.315137 5.206994 4.265180 1.429618 2.798304 24 C 5.530866 4.942187 3.759607 2.452619 2.424002 25 C 4.147031 3.759844 2.481474 3.719106 1.402377 26 C 3.850645 6.217911 5.719957 10.216354 6.712021 27 C 4.871043 7.219246 6.525241 10.441391 7.321487 28 C 6.131769 8.519913 7.884576 11.775464 8.706531 29 C 6.577188 8.976061 8.528508 12.828300 9.503270 30 C 5.863448 8.197114 7.934469 12.654251 9.048460 31 C 4.511792 6.824911 6.573939 11.415885 7.714882 32 H 6.720156 7.863089 6.959915 8.695407 7.016807 33 H 5.681479 7.573216 7.148153 11.155409 7.987634 34 H 2.436897 4.156614 3.132862 7.031167 3.725041 35 H 2.120708 4.269697 4.331265 9.783945 5.693854 36 H 3.492678 1.080926 2.214341 6.611166 2.940940 37 H 4.824690 2.748082 2.727497 4.585437 2.162228 38 H 6.863813 5.080156 4.649511 2.670756 3.409359 39 H 6.174129 5.882039 4.631246 2.673093 3.409317 40 H 3.762967 4.024825 2.679407 4.595901 2.151647 41 H 4.892434 7.118447 6.248494 9.672634 6.856052 42 H 7.645440 10.047804 9.608851 13.844535 10.576387 43 H 6.507184 8.757256 8.636524 13.551196 9.826320 44 H 3.371671 5.091240 4.961222 9.805753 6.068758 45 H 2.549376 3.862322 3.478065 8.048785 4.410366 46 H 2.756478 4.803329 4.174729 8.524719 5.056570 47 H 2.704796 4.535478 4.423320 9.433482 5.598526 48 H 3.435122 5.728345 5.399934 10.195355 6.506728 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417301 2.791873 2.411676 1.386693 0.000000 26 C 7.973406 9.007112 8.960869 7.861620 6.659906 27 C 8.638485 9.534789 9.287750 8.077548 7.006635 28 C 10.024844 10.919636 10.648097 9.417687 8.373289 29 C 10.785945 11.781830 11.637545 10.461403 9.333807 30 C 10.268226 11.366957 11.386293 10.302769 9.082790 31 C 8.911407 10.036335 10.117492 9.084607 7.830163 32 H 7.767745 8.191985 7.916078 7.171605 6.692055 33 H 8.995965 9.946091 9.995663 9.097723 8.054902 34 H 5.045403 5.933034 5.779360 4.671351 3.485353 35 H 6.797186 8.063800 8.385252 7.525297 6.151673 36 H 2.940100 4.261137 5.278220 5.287663 4.288196 37 H 1.085653 2.136135 3.391482 3.876862 3.405033 38 H 2.150538 1.085186 2.157845 3.410460 3.877004 39 H 3.876700 3.410805 2.157243 1.085246 2.150991 40 H 3.398412 3.876550 3.397003 2.146093 1.084714 41 H 8.189329 8.969381 8.590501 7.329262 6.361918 42 H 11.864816 12.848408 12.675014 11.479320 10.375032 43 H 11.000161 12.151754 12.254357 11.216340 9.962917 44 H 7.014298 8.168952 8.489951 7.729628 6.501249 45 H 5.329185 6.429424 6.741139 6.042328 4.859177 46 H 6.421041 7.399529 7.261990 6.094411 4.867323 47 H 6.813263 7.961408 8.092927 7.109182 5.798068 48 H 7.821607 8.914096 8.894054 7.769100 6.492650 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540042 5.452119 6.246945 7.041466 7.110338 33 H 3.005194 3.443734 3.813051 3.827486 3.426457 34 H 3.193453 3.610614 4.997683 5.877928 5.633163 35 H 2.759197 4.045883 5.007392 5.058981 4.098775 36 H 7.272047 8.294670 9.590872 10.017184 9.193737 37 H 8.274100 9.080798 10.453588 11.100078 10.457522 38 H 9.982495 10.553351 11.938907 12.772114 12.312976 39 H 8.089962 8.120096 9.405267 10.541974 10.525810 40 H 5.850244 6.084845 7.429920 8.437559 8.275442 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166026 43 H 3.412563 3.873736 3.384928 2.166175 1.084981 44 H 2.727349 3.960882 4.888635 4.939377 4.013485 45 H 3.452643 4.466922 5.684709 6.104943 5.407943 46 H 3.330327 3.687845 4.792085 5.498169 5.264229 47 H 4.011799 4.751966 5.685651 6.009996 5.441898 48 H 2.666240 3.208418 3.971879 4.291511 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410368 0.000000 33 H 2.984187 4.160383 0.000000 34 H 4.430066 4.909347 4.875708 0.000000 35 H 2.818658 7.099816 4.744373 3.494971 0.000000 36 H 7.823390 8.663088 8.502231 5.195308 5.216846 37 H 9.077579 8.229645 9.178497 5.573961 6.813075 38 H 10.967987 8.938112 10.786135 6.955088 8.937255 39 H 9.385640 7.226706 9.370391 4.968755 8.062652 40 H 7.080459 6.352952 7.471970 2.715960 5.603374 41 H 3.370850 5.078037 4.009130 3.171221 4.529680 42 H 3.392097 7.805703 4.589863 6.932835 6.068852 43 H 2.137197 7.919101 3.974479 6.554144 4.569025 44 H 2.784333 5.161052 2.708199 3.634637 2.580655 45 H 4.090873 4.597302 3.803145 2.545203 3.048410 46 H 4.263318 7.282328 6.129573 2.637091 3.063331 47 H 4.439145 8.512265 6.751766 3.889863 2.521343 48 H 3.086529 7.768251 5.615616 3.735124 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326110 0.000000 38 H 4.728569 2.464890 0.000000 39 H 6.301707 4.962036 4.304055 0.000000 40 H 4.754038 4.300011 4.961699 2.480048 0.000000 41 H 8.193637 8.743148 10.008929 7.269818 5.398217 42 H 11.085447 12.184636 13.843012 11.518050 9.459372 43 H 9.705011 11.105806 13.066799 11.491559 9.196132 44 H 5.978324 7.015937 8.970789 8.255512 6.074834 45 H 4.762091 5.419476 7.242068 6.628799 4.570189 46 H 5.819556 6.867197 8.431476 6.313947 3.971801 47 H 5.435345 7.015079 8.902826 7.514504 5.115482 48 H 6.733437 8.114331 9.911773 8.023816 5.638272 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525544 0.000000 44 H 4.448043 5.935282 4.493587 0.000000 45 H 4.541762 7.160241 6.059358 1.774411 0.000000 46 H 3.525916 6.463370 6.099651 4.760781 4.392733 47 H 4.919663 6.934745 6.023507 4.926466 4.839245 48 H 3.562678 5.197691 4.597261 4.425899 4.740423 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333914 0.0738605 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3305955612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2762175610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000001 0.000013 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1324 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2196 1150. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000225 -0.000003456 -0.000002154 2 9 -0.000000152 -0.000001625 -0.000001094 3 9 0.000002657 0.000003103 0.000001443 4 8 0.000000869 0.000000736 0.000000216 5 7 -0.000001933 0.000000565 0.000000758 6 7 -0.000002404 0.000001815 0.000001946 7 7 -0.000002556 0.000002238 0.000002155 8 7 0.000000362 -0.000001119 -0.000000847 9 7 -0.000000345 0.000001707 0.000001115 10 6 -0.000003087 0.000002245 0.000002414 11 6 -0.000002608 0.000001703 0.000002092 12 6 -0.000001550 -0.000000829 -0.000000070 13 6 0.000000368 0.000000375 -0.000000176 14 6 0.000000545 -0.000001916 -0.000001045 15 6 0.000002665 -0.000000819 -0.000001201 16 6 0.000000504 -0.000001433 -0.000001349 17 6 -0.000000658 -0.000002708 -0.000002047 18 6 -0.000000093 -0.000001691 -0.000000891 19 6 -0.000000060 0.000001079 0.000001027 20 6 -0.000000048 -0.000000980 -0.000000673 21 6 -0.000001029 -0.000001401 -0.000000816 22 6 -0.000000891 -0.000000847 -0.000000297 23 6 -0.000000329 0.000000450 0.000000247 24 6 0.000000728 0.000000913 0.000000643 25 6 0.000000494 0.000000345 0.000000016 26 6 0.000000511 0.000000265 0.000000144 27 6 0.000001629 0.000001552 0.000000596 28 6 0.000001628 0.000002002 0.000001195 29 6 0.000001558 0.000001252 0.000000397 30 6 0.000000770 0.000000043 -0.000000134 31 6 -0.000000023 -0.000000286 -0.000000066 32 1 -0.000003225 0.000003198 0.000002969 33 1 -0.000002335 0.000000997 0.000001156 34 1 0.000000518 0.000000545 0.000000327 35 1 0.000000464 -0.000001903 -0.000001561 36 1 -0.000000943 -0.000003564 -0.000002284 37 1 -0.000001680 -0.000002369 -0.000001190 38 1 -0.000001710 -0.000001158 -0.000000379 39 1 0.000001257 0.000001866 0.000000945 40 1 0.000001365 0.000000634 0.000000110 41 1 0.000001676 0.000002137 0.000001064 42 1 0.000001747 0.000001622 0.000000684 43 1 0.000000442 -0.000000561 -0.000000545 44 1 -0.000001955 -0.000000951 -0.000000318 45 1 -0.000001821 -0.000000663 -0.000000004 46 1 0.000002966 -0.000000327 -0.000001007 47 1 0.000003009 -0.000001951 -0.000002141 48 1 0.000002930 -0.000000829 -0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000073 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 30 DE= -3.87D-11 DEPred=-2.03D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00323 0.00359 0.00400 0.00841 Eigenvalues --- 0.00995 0.01201 0.01412 0.01621 0.01665 Eigenvalues --- 0.01807 0.01881 0.02036 0.02063 0.02118 Eigenvalues --- 0.02125 0.02144 0.02171 0.02183 0.02186 Eigenvalues --- 0.02189 0.02199 0.02211 0.02217 0.02221 Eigenvalues --- 0.02227 0.02243 0.02247 0.02293 0.02448 Eigenvalues --- 0.02492 0.02503 0.02911 0.03296 0.04158 Eigenvalues --- 0.04562 0.04866 0.04981 0.05453 0.05519 Eigenvalues --- 0.05642 0.05764 0.05876 0.06183 0.07008 Eigenvalues --- 0.07325 0.08296 0.08640 0.09337 0.12551 Eigenvalues --- 0.14691 0.15220 0.15528 0.15896 0.15986 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16025 0.16055 0.16173 0.16373 0.18359 Eigenvalues --- 0.19088 0.19921 0.21282 0.21997 0.22180 Eigenvalues --- 0.22782 0.23008 0.23166 0.23506 0.23690 Eigenvalues --- 0.24067 0.24693 0.24897 0.24940 0.24994 Eigenvalues --- 0.25040 0.25141 0.25762 0.25920 0.26333 Eigenvalues --- 0.26764 0.27358 0.29222 0.30427 0.30552 Eigenvalues --- 0.30887 0.33154 0.33944 0.34431 0.34504 Eigenvalues --- 0.34610 0.34650 0.34725 0.35006 0.35295 Eigenvalues --- 0.35360 0.35389 0.35392 0.35430 0.35454 Eigenvalues --- 0.35656 0.35893 0.35929 0.36267 0.36952 Eigenvalues --- 0.40022 0.40912 0.41266 0.42287 0.42328 Eigenvalues --- 0.42954 0.43646 0.45376 0.45967 0.46469 Eigenvalues --- 0.46490 0.46881 0.47104 0.47222 0.47489 Eigenvalues --- 0.47653 0.47873 0.48449 0.49781 0.50670 Eigenvalues --- 0.51910 0.52720 0.54012 0.55754 0.58995 Eigenvalues --- 0.63972 0.66844 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-9.06696751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61312211D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 -0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 0.00000 0.00000 0.00000 0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 -0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A5 2.25571 0.00000 0.00000 0.00000 0.00000 2.25571 A6 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A9 2.01258 0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.12078 -0.00000 0.00000 0.00000 0.00000 2.12078 A11 2.14980 -0.00000 0.00000 -0.00000 -0.00000 2.14980 A12 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A13 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A14 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A15 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A16 1.90727 -0.00000 0.00000 -0.00000 -0.00000 1.90727 A17 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A18 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A19 1.91830 0.00000 0.00000 0.00000 0.00000 1.91830 A20 1.89895 0.00000 0.00000 -0.00000 -0.00000 1.89895 A21 1.91881 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.734739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996042 7.975363 6.694657 2 9 0 -2.036654 10.788279 2.824823 3 9 0 2.442087 9.510209 0.036102 4 8 0 1.048089 8.396543 4.482551 5 7 0 1.087744 11.140168 5.107580 6 7 0 2.084965 10.850268 5.968429 7 7 0 2.744841 12.432027 4.489429 8 7 0 -0.526546 7.362012 6.472480 9 7 0 3.815090 4.284365 11.924583 10 6 0 3.051682 11.652140 5.558108 11 6 0 1.500540 12.074882 4.231083 12 6 0 -0.147763 10.400165 5.136146 13 6 0 -0.088381 9.166229 4.192633 14 6 0 -1.387543 8.313685 4.363320 15 6 0 -1.368872 7.090660 3.439337 16 6 0 -1.516095 7.867550 5.791407 17 6 0 -2.201067 7.295121 8.054640 18 6 0 -0.886217 7.038907 7.760699 19 6 0 3.019064 4.755548 11.219835 20 6 0 0.114869 6.460427 8.663598 21 6 0 -0.087507 6.430211 10.051249 22 6 0 0.859739 5.869548 10.893227 23 6 0 2.038456 5.333148 10.354622 24 6 0 2.256442 5.367130 8.970454 25 6 0 1.300054 5.926967 8.136893 26 6 0 0.049263 9.649099 2.757727 27 6 0 1.190354 9.339214 2.018290 28 6 0 1.331652 9.823192 0.725401 29 6 0 0.367995 10.619997 0.122750 30 6 0 -0.775745 10.936127 0.850177 31 6 0 -0.914296 10.450025 2.141073 32 1 0 4.012283 11.679167 6.053996 33 1 0 0.868798 12.458161 3.442398 34 1 0 0.877234 7.968549 5.343913 35 1 0 -2.246357 8.943791 4.116348 36 1 0 -2.738778 7.101269 8.972077 37 1 0 -0.984149 6.866132 10.480956 38 1 0 0.700682 5.851208 11.966537 39 1 0 3.170931 4.952829 8.558360 40 1 0 1.460687 5.949682 7.064380 41 1 0 1.965610 8.728220 2.463811 42 1 0 0.514317 10.982068 -0.889161 43 1 0 -1.561646 11.555056 0.430092 44 1 0 -0.969817 11.060782 4.857020 45 1 0 -0.293868 10.073087 6.167014 46 1 0 -0.484285 6.483151 3.642691 47 1 0 -2.260365 6.477203 3.593927 48 1 0 -1.340835 7.403454 2.392296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879399 0.000000 3 F 8.733003 5.428587 0.000000 4 O 4.628801 4.240766 4.791074 0.000000 5 N 5.404822 3.885443 5.496445 2.814198 0.000000 6 N 5.882951 5.184000 6.092274 3.050199 1.348908 7 N 7.594907 5.323112 5.334867 4.377687 2.190201 8 N 2.554206 5.227345 7.406382 2.740356 4.329359 9 N 9.347038 12.623369 13.058735 8.941485 10.045495 10 C 7.168361 5.840229 5.954160 3.971161 2.078977 11 C 6.564640 4.018041 5.006189 3.714583 1.346232 12 C 4.052321 3.010109 5.788764 2.423169 1.440451 13 C 4.016563 2.880577 4.878354 1.402865 2.473223 14 C 2.852518 2.985286 5.901063 2.439955 3.830140 15 C 3.745329 3.807354 5.653285 2.938593 5.021605 16 C 1.737160 4.195505 7.175588 2.927111 4.237643 17 C 1.715887 6.291277 9.526932 4.952773 5.855409 18 C 2.542588 6.304297 8.766660 4.041160 5.268387 19 C 8.186938 11.507839 12.166165 7.907755 9.047266 20 C 3.981147 7.579621 9.441970 4.701128 5.957493 21 C 4.702529 8.661014 10.779072 6.013854 6.928547 22 C 6.076965 9.883428 11.560078 6.893327 7.829759 23 C 6.761865 10.151988 11.139238 6.696749 7.883957 24 C 6.290526 9.251395 9.849985 5.547859 7.043835 25 C 4.973169 7.936250 8.931219 4.417750 6.033181 26 C 5.251160 2.377663 3.626588 2.354053 2.970444 27 C 6.422959 3.628204 2.350562 2.642243 3.577384 28 C 7.601014 4.084660 1.343934 4.028884 4.582293 29 C 7.842244 3.621030 2.353931 4.941066 5.063314 30 C 6.917643 2.347548 3.612534 4.792702 4.651850 31 C 5.585046 1.357062 4.071789 3.681068 3.644808 32 H 7.952687 6.914542 6.586725 4.693773 3.120762 33 H 6.753492 3.407573 4.771636 4.196523 2.134919 34 H 4.102051 4.773618 5.744417 0.976891 3.187371 35 H 2.854392 2.261448 6.241053 3.359606 4.113738 36 H 2.452930 7.202482 10.606413 6.014477 6.774164 37 H 4.428789 8.666452 11.305982 6.515599 7.171701 38 H 6.780156 10.744236 12.599843 7.912615 8.669960 39 H 7.116225 9.697674 9.691739 5.742635 7.384492 40 H 4.909431 7.322381 7.939596 3.580951 5.559613 41 H 6.563904 4.515783 2.594669 2.242134 3.684787 42 H 8.881283 4.509843 2.595916 5.985410 6.026170 43 H 7.356389 2.558968 4.512927 5.762754 5.391687 44 H 4.123385 2.311325 6.106277 3.363085 2.074281 45 H 3.461300 3.836541 6.737237 2.729298 2.042036 46 H 4.224940 4.648966 5.543845 2.591255 5.128839 47 H 3.521396 4.384854 6.631010 3.926752 5.936684 48 H 4.645116 3.482569 4.929560 3.326011 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386569 6.351340 0.000000 9 N 9.032174 11.082028 7.618868 0.000000 10 C 1.321327 1.358105 5.660830 9.767236 0.000000 11 C 2.204452 1.320068 5.598579 11.191034 2.084646 12 C 2.424946 3.593587 3.340604 9.959422 3.461495 13 C 3.273052 4.333667 2.940219 9.942471 4.231344 14 C 4.590091 5.835515 2.468917 10.023747 5.681507 15 C 5.697364 6.823161 3.159605 10.331901 6.696088 16 C 4.679271 6.378493 1.303317 8.881250 5.936509 17 C 5.946546 7.972486 2.304717 7.761138 7.266888 18 C 5.154282 7.278155 1.375960 6.857677 6.452936 19 C 8.099099 10.212830 6.473205 1.162902 8.922959 20 C 5.515062 7.745995 2.454642 5.390817 6.724792 21 C 6.397339 8.658974 3.724056 4.831595 7.570427 22 C 7.110723 9.361002 4.867468 3.508647 8.167404 23 C 7.048366 9.235451 5.076077 2.592518 7.997677 24 C 6.253507 8.380387 4.238449 3.511217 7.195684 25 C 5.436654 7.596526 2.857638 4.834268 6.518891 26 C 3.986916 4.243775 4.400194 11.269120 4.568242 27 C 4.322871 4.253052 5.166903 11.426959 4.620009 28 C 5.395527 4.792810 6.522210 12.738436 5.445972 29 C 6.096964 5.291572 7.192617 13.831339 6.149033 30 C 5.864090 5.279811 6.666836 13.710003 6.109541 31 C 4.878977 4.778325 5.333598 12.493980 5.371237 32 H 2.099750 2.149669 6.278051 9.443822 1.081383 33 H 3.231907 2.148604 6.090905 12.142449 3.144978 34 H 3.186368 4.913322 1.900566 8.093790 4.282867 35 H 5.081851 6.100741 3.318302 10.927943 6.122340 36 H 6.807745 8.864603 3.348124 7.720456 8.117576 37 H 6.756900 8.987934 4.064871 5.637577 7.964186 38 H 7.929952 10.168230 5.828660 3.486588 8.958012 39 H 6.531987 8.525031 4.881230 3.491882 7.341424 40 H 5.060293 7.092265 2.508808 5.651378 6.108858 41 H 4.098741 4.292845 4.913939 10.614831 4.393579 42 H 7.036395 6.000571 8.269339 14.830589 6.960927 43 H 6.668409 5.982736 7.427214 14.625169 6.898461 44 H 3.257491 3.976697 4.060431 10.897964 4.124765 45 H 2.510436 4.196741 2.738134 9.140155 3.749251 46 H 5.575107 6.821536 2.963426 9.586920 6.549072 47 H 6.606349 7.830322 3.474922 10.541325 7.671755 48 H 6.033686 6.810085 4.160852 11.277269 6.882435 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314576 1.554458 0.000000 14 C 4.743955 2.547098 1.563262 0.000000 15 C 5.805416 3.914471 2.552469 1.532933 0.000000 16 C 5.407064 2.952259 2.506195 1.501664 2.481425 17 C 7.153153 4.730218 4.783261 3.914733 4.694185 18 C 6.596654 4.328007 4.230028 3.663136 4.348540 19 C 10.233339 8.882667 8.859565 8.893274 9.232708 20 C 7.286246 5.294660 5.229933 4.917743 5.467320 21 C 8.261873 6.318417 6.466001 6.131076 6.767235 22 C 9.126936 7.394967 7.527616 7.325556 7.875170 23 C 9.123490 7.595177 7.562146 7.517764 7.906954 24 C 8.247846 6.768571 6.539030 6.571643 6.834231 25 C 7.286454 5.577648 5.289400 5.211473 5.526698 26 C 3.187696 2.501958 1.520218 2.534890 3.003549 27 C 3.532216 3.554884 2.528409 3.632689 3.691207 28 C 4.169944 4.687881 3.803917 4.786134 4.703722 29 C 4.503082 5.044647 4.345764 5.136479 5.145160 30 C 4.231875 4.364762 3.844090 4.426475 4.673667 31 C 3.583257 3.092009 2.557180 3.118701 3.630077 32 H 3.128651 4.447953 5.157031 6.583538 7.539739 33 H 1.080752 2.852636 3.509397 4.807895 5.815260 34 H 4.299869 2.646987 1.921534 2.491966 3.072961 35 H 4.884274 2.750474 2.170751 1.093431 2.159263 36 H 8.073764 5.684227 5.842238 4.953426 5.699821 37 H 8.506802 6.461883 6.755432 6.299493 7.055695 38 H 9.960479 8.250279 8.487966 8.260350 8.861853 39 H 8.499364 7.238698 6.887338 7.047936 7.168302 40 H 6.748869 5.109990 4.581781 4.582210 4.738056 41 H 3.813094 3.795144 2.720212 3.876030 3.840837 42 H 5.327643 6.089440 5.430023 6.190791 6.117626 43 H 4.908638 5.047750 4.694009 5.099714 5.387350 44 H 2.742783 1.090917 2.192641 2.822194 4.234494 45 H 3.312840 1.091337 2.182384 2.746805 4.182192 46 H 5.962650 4.205550 2.767324 2.164726 1.092207 47 H 6.773801 4.714992 3.508108 2.174040 1.093154 48 H 5.768604 4.234667 2.813757 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611933 5.694785 0.000000 20 C 3.590198 2.535963 1.466984 4.227920 0.000000 21 C 4.717314 3.033422 2.501013 3.717644 1.402656 22 C 5.972032 4.411164 3.772068 2.451603 2.423884 23 C 6.315137 5.206997 4.265181 1.429618 2.798304 24 C 5.530865 4.942190 3.759608 2.452619 2.424003 25 C 4.147030 3.759848 2.481474 3.719106 1.402376 26 C 3.850646 6.217916 5.719960 10.216351 6.712022 27 C 4.871045 7.219250 6.525245 10.441389 7.321489 28 C 6.131770 8.519916 7.884579 11.775462 8.706533 29 C 6.577190 8.976065 8.528512 12.828297 9.503272 30 C 5.863450 8.197119 7.934472 12.654246 9.048461 31 C 4.511794 6.824916 6.573942 11.415880 7.714882 32 H 6.720144 7.863088 6.959896 8.695336 7.016773 33 H 5.681485 7.573231 7.148155 11.155377 7.987626 34 H 2.436898 4.156619 3.132866 7.031165 3.725043 35 H 2.120708 4.269696 4.331265 9.783944 5.693854 36 H 3.492678 1.080926 2.214341 6.611171 2.940942 37 H 4.824694 2.748078 2.727498 4.585437 2.162228 38 H 6.863815 5.080154 4.649511 2.670756 3.409359 39 H 6.174127 5.882043 4.631246 2.673093 3.409317 40 H 3.762965 4.024831 2.679409 4.595901 2.151647 41 H 4.892435 7.118451 6.248497 9.672634 6.856055 42 H 7.645442 10.047809 9.608855 13.844533 10.576389 43 H 6.507186 8.757262 8.636527 13.551191 9.826320 44 H 3.371681 5.091262 4.961232 9.805742 6.068760 45 H 2.549375 3.862335 3.478068 8.048773 4.410364 46 H 2.756479 4.803325 4.174734 8.524739 5.056581 47 H 2.704796 4.535468 4.423322 9.433501 5.598534 48 H 3.435122 5.728340 5.399937 10.195370 6.506736 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973418 9.007121 8.960867 7.861607 6.659892 27 C 8.638499 9.534799 9.287749 8.077536 7.006623 28 C 10.024857 10.919646 10.648097 9.417676 8.373277 29 C 10.785957 11.781840 11.637543 10.461391 9.333796 30 C 10.268237 11.366965 11.386290 10.302757 9.082778 31 C 8.911418 10.036343 10.117488 9.084594 7.830151 32 H 7.767744 8.191969 7.916018 7.171507 6.691969 33 H 8.995978 9.946093 9.995638 9.097675 8.054860 34 H 5.045416 5.933043 5.779359 4.671338 3.485337 35 H 6.797188 8.063801 8.385251 7.525294 6.151670 36 H 2.940097 4.261136 5.278225 5.287671 4.288202 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189344 8.969393 8.590502 7.329250 6.361906 42 H 11.864829 12.848418 12.675013 11.479309 10.375022 43 H 11.000172 12.151761 12.254353 11.216327 9.962906 44 H 7.014319 8.168965 8.489943 7.729603 6.501226 45 H 5.329203 6.429435 6.741129 6.042300 4.859148 46 H 6.421048 7.399540 7.262008 6.094436 4.867346 47 H 6.813261 7.961412 8.092943 7.109209 5.798093 48 H 7.821611 8.914103 8.894067 7.769117 6.492666 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540045 5.452118 6.246947 7.041474 7.110349 33 H 3.005203 3.443735 3.813052 3.827494 3.426473 34 H 3.193452 3.610614 4.997683 5.877928 5.633163 35 H 2.759199 4.045885 5.007395 5.058984 4.098778 36 H 7.272052 8.294675 9.590876 10.017188 9.193742 37 H 8.274123 9.080822 10.453611 11.100101 10.457544 38 H 9.982509 10.553368 11.938924 12.772130 12.312989 39 H 8.089939 8.120073 9.405245 10.541952 10.525788 40 H 5.850219 6.084820 7.429897 8.437537 8.275421 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727344 3.960874 4.888626 4.939367 4.013477 45 H 3.452643 4.466923 5.684709 6.104941 5.407939 46 H 3.330324 3.687844 4.792085 5.498169 5.264227 47 H 4.011799 4.751968 5.685654 6.009998 5.441899 48 H 2.666239 3.208421 3.971882 4.291513 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410377 0.000000 33 H 2.984205 4.160382 0.000000 34 H 4.430066 4.909322 4.875700 0.000000 35 H 2.818659 7.099812 4.744386 3.494972 0.000000 36 H 7.823395 8.663092 8.502250 5.195314 5.216845 37 H 9.077600 8.229679 9.178536 5.573983 6.813081 38 H 10.968000 8.938118 10.786151 6.955103 8.937258 39 H 9.385618 7.226571 9.370321 4.968731 8.062646 40 H 7.080437 6.352835 7.471907 2.715925 5.603370 41 H 3.370851 5.078029 4.009126 3.171222 4.529682 42 H 3.392097 7.805712 4.589870 6.932836 6.068856 43 H 2.137197 7.919115 3.974498 6.554144 4.569028 44 H 2.784326 5.161054 2.708197 3.634635 2.580659 45 H 4.090870 4.597304 3.803144 2.545203 3.048402 46 H 4.263316 7.282314 6.129576 2.637100 3.063331 47 H 4.439144 8.512254 6.751776 3.889870 2.521344 48 H 3.086526 7.768246 5.615626 3.735131 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326098 0.000000 38 H 4.728565 2.464888 0.000000 39 H 6.301716 4.962036 4.304055 0.000000 40 H 4.754048 4.300012 4.961698 2.480046 0.000000 41 H 8.193641 8.743173 10.008948 7.269794 5.398190 42 H 11.085451 12.184659 13.843028 11.518029 9.459352 43 H 9.705017 11.105827 13.066812 11.491538 9.196113 44 H 5.978349 7.015979 8.970812 8.255472 6.074795 45 H 4.762107 5.419516 7.242089 6.628757 4.570142 46 H 5.819550 6.867199 8.431483 6.313976 3.971833 47 H 5.435332 7.015067 8.902823 7.514539 5.115520 48 H 6.733430 8.114332 9.911779 8.023837 5.638293 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448037 5.935271 4.493579 0.000000 45 H 4.541764 7.160239 6.059354 1.774411 0.000000 46 H 3.525915 6.463369 6.099649 4.760782 4.392734 47 H 4.919665 6.934749 6.023508 4.926471 4.839243 48 H 3.562681 5.197694 4.597260 4.425898 4.740420 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333912 0.0738607 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307896601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2764116895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000002 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 23. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2196 1150. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000191 -0.000003205 -0.000002246 2 9 -0.000000425 -0.000001548 -0.000000952 3 9 0.000002500 0.000003150 0.000001561 4 8 0.000000694 0.000000921 0.000000431 5 7 -0.000002327 0.000001094 0.000001157 6 7 -0.000002252 0.000001209 0.000001510 7 7 -0.000003234 0.000002609 0.000002582 8 7 0.000000433 -0.000001000 -0.000000724 9 7 -0.000000234 0.000001658 0.000001234 10 6 -0.000002814 0.000002401 0.000002470 11 6 -0.000002207 0.000001012 0.000001179 12 6 -0.000001581 -0.000000352 0.000000193 13 6 0.000000365 -0.000000044 -0.000000119 14 6 0.000000889 -0.000001346 -0.000001083 15 6 0.000002572 -0.000001074 -0.000001411 16 6 0.000000162 -0.000001772 -0.000001375 17 6 -0.000000482 -0.000002936 -0.000001890 18 6 -0.000000106 -0.000001624 -0.000001095 19 6 -0.000000245 0.000001100 0.000000821 20 6 -0.000000129 -0.000000921 -0.000000631 21 6 -0.000000980 -0.000001424 -0.000000750 22 6 -0.000001004 -0.000000751 -0.000000290 23 6 -0.000000217 0.000000441 0.000000336 24 6 0.000000575 0.000000946 0.000000464 25 6 0.000000665 0.000000226 0.000000044 26 6 0.000000697 0.000000398 0.000000060 27 6 0.000001412 0.000001564 0.000000731 28 6 0.000001830 0.000001969 0.000000900 29 6 0.000001447 0.000001251 0.000000510 30 6 0.000000736 0.000000031 -0.000000128 31 6 0.000000455 -0.000000364 -0.000000395 32 1 -0.000003202 0.000003200 0.000003064 33 1 -0.000002244 0.000000885 0.000001274 34 1 0.000000594 0.000000503 0.000000221 35 1 0.000000460 -0.000002014 -0.000001534 36 1 -0.000000923 -0.000003592 -0.000002247 37 1 -0.000001675 -0.000002305 -0.000001210 38 1 -0.000001677 -0.000001145 -0.000000377 39 1 0.000001263 0.000001837 0.000000980 40 1 0.000001301 0.000000641 0.000000131 41 1 0.000001692 0.000002166 0.000001082 42 1 0.000001783 0.000001605 0.000000678 43 1 0.000000429 -0.000000567 -0.000000503 44 1 -0.000001907 -0.000001049 -0.000000228 45 1 -0.000001842 -0.000000720 -0.000000025 46 1 0.000002974 -0.000000313 -0.000000988 47 1 0.000003022 -0.000001925 -0.000002105 48 1 0.000002946 -0.000000826 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003592 RMS 0.000001509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000045 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 DE= 0.00D+00 DEPred=-1.73D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00266 0.00319 0.00355 0.00400 0.00839 Eigenvalues --- 0.01001 0.01197 0.01412 0.01622 0.01667 Eigenvalues --- 0.01804 0.01878 0.02032 0.02063 0.02118 Eigenvalues --- 0.02125 0.02144 0.02170 0.02179 0.02185 Eigenvalues --- 0.02189 0.02199 0.02211 0.02217 0.02223 Eigenvalues --- 0.02227 0.02242 0.02248 0.02298 0.02444 Eigenvalues --- 0.02495 0.02524 0.03055 0.03293 0.04207 Eigenvalues --- 0.04557 0.04881 0.04989 0.05448 0.05530 Eigenvalues --- 0.05648 0.05814 0.05869 0.06188 0.07088 Eigenvalues --- 0.07329 0.08294 0.08566 0.09336 0.12538 Eigenvalues --- 0.14615 0.15196 0.15535 0.15897 0.15985 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16026 0.16055 0.16174 0.16367 0.18383 Eigenvalues --- 0.19099 0.19882 0.21319 0.21989 0.22138 Eigenvalues --- 0.22771 0.23007 0.23162 0.23504 0.23653 Eigenvalues --- 0.23991 0.24698 0.24898 0.24945 0.24999 Eigenvalues --- 0.25051 0.25184 0.25757 0.25914 0.26317 Eigenvalues --- 0.26774 0.27399 0.29196 0.30481 0.30547 Eigenvalues --- 0.30864 0.33123 0.33932 0.34431 0.34504 Eigenvalues --- 0.34596 0.34650 0.34728 0.35006 0.35296 Eigenvalues --- 0.35360 0.35391 0.35393 0.35430 0.35454 Eigenvalues --- 0.35656 0.35872 0.35929 0.36254 0.36940 Eigenvalues --- 0.39929 0.41059 0.41259 0.42281 0.42324 Eigenvalues --- 0.42946 0.43716 0.45376 0.45958 0.46487 Eigenvalues --- 0.46497 0.46866 0.47104 0.47230 0.47468 Eigenvalues --- 0.47640 0.47868 0.48470 0.49977 0.50683 Eigenvalues --- 0.51963 0.52707 0.54072 0.55749 0.59003 Eigenvalues --- 0.64001 0.66952 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.35286189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66193248D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 -0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 -0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R18 2.93750 -0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95414 0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 -0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 -0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04265 0.00000 0.00000 0.00000 0.00000 2.04266 R31 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R32 2.70159 0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 -0.00000 0.00000 0.00000 0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 -0.00000 0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 -0.00000 0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A16 1.90727 0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.91830 0.00000 0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 -0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A22 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A23 1.87128 -0.00000 0.00000 0.00000 0.00000 1.87128 A24 1.91228 -0.00000 0.00000 -0.00000 -0.00000 1.91228 A25 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A26 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A27 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A28 1.91453 -0.00000 0.00000 -0.00000 -0.00000 1.91453 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A31 1.91048 -0.00000 0.00000 -0.00000 -0.00000 1.91048 A32 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A33 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A34 1.93110 0.00000 0.00000 -0.00000 -0.00000 1.93110 A35 1.92768 0.00000 0.00000 -0.00000 -0.00000 1.92768 A36 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89307 -0.00000 0.00000 0.00000 0.00000 1.89307 A38 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A39 1.98143 -0.00000 0.00000 0.00000 0.00000 1.98143 A40 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-0.00000 0.00113 D121 3.13145 0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.559301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996030 7.975387 6.694664 2 9 0 -2.036653 10.788270 2.824819 3 9 0 2.442099 9.510212 0.036110 4 8 0 1.048097 8.396553 4.482560 5 7 0 1.087729 11.140184 5.107577 6 7 0 2.084954 10.850299 5.968427 7 7 0 2.744808 12.432065 4.489424 8 7 0 -0.526543 7.362005 6.472478 9 7 0 3.815073 4.284317 11.924574 10 6 0 3.051660 11.652186 5.558105 11 6 0 1.500514 12.074899 4.231075 12 6 0 -0.147770 10.400168 5.136147 13 6 0 -0.088376 9.166231 4.192637 14 6 0 -1.387534 8.313681 4.363319 15 6 0 -1.368853 7.090653 3.439340 16 6 0 -1.516089 7.867550 5.791407 17 6 0 -2.201056 7.295143 8.054647 18 6 0 -0.886211 7.038912 7.760700 19 6 0 3.019052 4.755509 11.219827 20 6 0 0.114872 6.460424 8.663598 21 6 0 -0.087485 6.430245 10.051252 22 6 0 0.859757 5.869571 10.893228 23 6 0 2.038449 5.333123 10.354617 24 6 0 2.256415 5.367068 8.970445 25 6 0 1.300032 5.926917 8.136886 26 6 0 0.049269 9.649099 2.757730 27 6 0 1.190363 9.339218 2.018296 28 6 0 1.331661 9.823192 0.725406 29 6 0 0.368001 10.619991 0.122751 30 6 0 -0.775742 10.936118 0.850174 31 6 0 -0.914292 10.450019 2.141072 32 1 0 4.012260 11.679228 6.053995 33 1 0 0.868767 12.458166 3.442387 34 1 0 0.877238 7.968550 5.343918 35 1 0 -2.246351 8.943781 4.116341 36 1 0 -2.738764 7.101300 8.972088 37 1 0 -0.984107 6.866205 10.480963 38 1 0 0.700716 5.851260 11.966541 39 1 0 3.170886 4.952730 8.558347 40 1 0 1.460649 5.949605 7.064370 41 1 0 1.965622 8.728229 2.463820 42 1 0 0.514323 10.982059 -0.889161 43 1 0 -1.561645 11.555042 0.430087 44 1 0 -0.969832 11.060776 4.857023 45 1 0 -0.293868 10.073090 6.167017 46 1 0 -0.484264 6.483148 3.642701 47 1 0 -2.260344 6.477192 3.593928 48 1 0 -1.340811 7.403443 2.392298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879386 0.000000 3 F 8.732999 5.428586 0.000000 4 O 4.628795 4.240766 4.791075 0.000000 5 N 5.404801 3.885434 5.496445 2.814201 0.000000 6 N 5.882936 5.183991 6.092271 3.050203 1.348908 7 N 7.594885 5.323095 5.334873 4.377697 2.190201 8 N 2.554206 5.227345 7.406380 2.740356 4.329372 9 N 9.347036 12.623377 13.058737 8.941488 10.045534 10 C 7.168345 5.840217 5.954162 3.971172 2.078977 11 C 6.564615 4.018024 5.006189 3.714587 1.346232 12 C 4.052298 3.010107 5.788767 2.423168 1.440450 13 C 4.016553 2.880576 4.878354 1.402865 2.473223 14 C 2.852520 2.985285 5.901061 2.439956 3.830140 15 C 3.745343 3.807356 5.653282 2.938593 5.021605 16 C 1.737160 4.195502 7.175587 2.927110 4.237644 17 C 1.715888 6.291269 9.526928 4.952767 5.855397 18 C 2.542588 6.304294 8.766657 4.041156 5.268390 19 C 8.186936 11.507845 12.166166 7.907757 9.047302 20 C 3.981146 7.579621 9.441967 4.701125 5.957507 21 C 4.702529 8.661003 10.779057 6.013837 6.928533 22 C 6.076964 9.883421 11.560065 6.893314 7.829757 23 C 6.761864 10.151992 11.139238 6.696750 7.883988 24 C 6.290523 9.251409 9.849998 5.547875 7.043894 25 C 4.973167 7.936263 8.931232 4.417768 6.033236 26 C 5.251153 2.377663 3.626588 2.354053 2.970440 27 C 6.422954 3.628204 2.350562 2.642245 3.577384 28 C 7.601009 4.084660 1.343934 4.028885 4.582292 29 C 7.842237 3.621030 2.353931 4.941067 5.063310 30 C 6.917635 2.347548 3.612534 4.792703 4.651843 31 C 5.585037 1.357063 4.071788 3.681068 3.644800 32 H 7.952673 6.914530 6.586727 4.693786 3.120762 33 H 6.753463 3.407552 4.771638 4.196524 2.134919 34 H 4.102044 4.773619 5.744418 0.976890 3.187385 35 H 2.854392 2.261447 6.241049 3.359607 4.113736 36 H 2.452932 7.202473 10.606409 6.014470 6.774148 37 H 4.428790 8.666428 11.305955 6.515570 7.171658 38 H 6.780157 10.744223 12.599823 7.912595 8.669941 39 H 7.116223 9.697697 9.691765 5.742664 7.384575 40 H 4.909426 7.322403 7.939623 3.580991 5.559696 41 H 6.563901 4.515783 2.594669 2.242136 3.684790 42 H 8.881276 4.509844 2.595915 5.985411 6.026166 43 H 7.356379 2.558967 4.512927 5.762755 5.391679 44 H 4.123351 2.311324 6.106286 3.363085 2.074281 45 H 3.461278 3.836544 6.737237 2.729292 2.042036 46 H 4.224953 4.648969 5.543845 2.591257 5.128841 47 H 3.521418 4.384855 6.631006 3.926753 5.936684 48 H 4.645129 3.482574 4.929554 3.326010 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386591 6.351358 0.000000 9 N 9.032227 11.082090 7.618867 0.000000 10 C 1.321327 1.358105 5.660854 9.767304 0.000000 11 C 2.204452 1.320068 5.598591 11.191080 2.084646 12 C 2.424946 3.593586 3.340611 9.959442 3.461495 13 C 3.273054 4.333669 2.940221 9.942477 4.231348 14 C 4.590096 5.835516 2.468916 10.023745 5.681512 15 C 5.697368 6.823164 3.159596 10.331883 6.696095 16 C 4.679278 6.378496 1.303317 8.881249 5.936517 17 C 5.946540 7.972475 2.304718 7.761135 7.266882 18 C 5.154294 7.278163 1.375960 6.857675 6.452949 19 C 8.099148 10.212886 6.473205 1.162902 8.923021 20 C 5.515087 7.746018 2.454642 5.390816 6.724820 21 C 6.397330 8.658964 3.724053 4.831594 7.570421 22 C 7.110727 9.361007 4.867465 3.508646 8.167412 23 C 7.048409 9.235498 5.076076 2.592518 7.997730 24 C 6.253586 8.380469 4.238451 3.511217 7.195775 25 C 5.436728 7.596599 2.857640 4.834268 6.518974 26 C 3.986912 4.243771 4.400195 11.269125 4.568239 27 C 4.322869 4.253055 5.166902 11.426962 4.620011 28 C 5.395523 4.792811 6.522209 12.738439 5.445971 29 C 6.096958 5.291565 7.192616 13.831344 6.149026 30 C 5.864082 5.279798 6.666835 13.710010 6.109531 31 C 4.878970 4.778313 5.333598 12.493986 5.371228 32 H 2.099750 2.149670 6.278079 9.443902 1.081383 33 H 3.231907 2.148603 6.090911 12.142488 3.144978 34 H 3.186388 4.913343 1.900565 8.093793 4.282891 35 H 5.081854 6.100736 3.318303 10.927944 6.122341 36 H 6.807734 8.864587 3.348124 7.720450 8.117565 37 H 6.756858 8.987889 4.064865 5.637578 7.964142 38 H 7.929936 10.168215 5.828657 3.486588 8.957998 39 H 6.532095 8.525148 4.881233 3.491881 7.341552 40 H 5.060400 7.092369 2.508813 5.651379 6.108975 41 H 4.098742 4.292855 4.913939 10.614833 4.393586 42 H 7.036388 6.000563 8.269337 14.830594 6.960919 43 H 6.668399 5.982718 7.427212 14.625176 6.898448 44 H 3.257490 3.976696 4.060432 10.897981 4.124764 45 H 2.510436 4.196741 2.738142 9.140172 3.749250 46 H 5.575114 6.821544 2.963413 9.586896 6.549083 47 H 6.606355 7.830323 3.474912 10.541302 7.671762 48 H 6.033687 6.810085 4.160844 11.277250 6.882438 11 12 13 14 15 11 C 0.000000 12 C 2.518078 0.000000 13 C 3.314574 1.554458 0.000000 14 C 4.743951 2.547098 1.563261 0.000000 15 C 5.805413 3.914472 2.552470 1.532933 0.000000 16 C 5.407062 2.952257 2.506193 1.501664 2.481425 17 C 7.153139 4.730201 4.783253 3.914734 4.694192 18 C 6.596656 4.328003 4.230024 3.663135 4.348537 19 C 10.233381 8.882685 8.859570 8.893271 9.232691 20 C 7.286261 5.294664 5.229933 4.917742 5.467312 21 C 8.261859 6.318400 6.465987 6.131071 6.767232 22 C 9.126936 7.394958 7.527606 7.325551 7.875163 23 C 9.123524 7.595191 7.562150 7.517761 7.906939 24 C 8.247909 6.768606 6.539047 6.571643 6.834211 25 C 7.286511 5.577682 5.289417 5.211474 5.526678 26 C 3.187689 2.501958 1.520218 2.534889 3.003550 27 C 3.532214 3.554886 2.528410 3.632687 3.691206 28 C 4.169941 4.687884 3.803918 4.786132 4.703720 29 C 4.503073 5.044649 4.345765 5.136477 5.145158 30 C 4.231861 4.364763 3.844090 4.426472 4.673667 31 C 3.583243 3.092009 2.557180 3.118699 3.630078 32 H 3.128652 4.447953 5.157036 6.583545 7.539749 33 H 1.080752 2.852635 3.509392 4.807886 5.815252 34 H 4.299883 2.646993 1.921535 2.491963 3.072954 35 H 4.884266 2.750475 2.170751 1.093430 2.159263 36 H 8.073746 5.684208 5.842230 4.953427 5.699831 37 H 8.506758 6.461842 6.755405 6.299484 7.055697 38 H 9.960462 8.250259 8.487949 8.260344 8.861849 39 H 8.499454 7.238751 6.887366 7.047939 7.168276 40 H 6.748954 5.110045 4.581813 4.582213 4.738029 41 H 3.813098 3.795146 2.720213 3.876029 3.840836 42 H 5.327634 6.089443 5.430023 6.190788 6.117624 43 H 4.908622 5.047750 4.694009 5.099711 5.387350 44 H 2.742784 1.090917 2.192641 2.822189 4.234492 45 H 3.312841 1.091337 2.182383 2.746807 4.182194 46 H 5.962651 4.205551 2.767325 2.164726 1.092207 47 H 6.773797 4.714991 3.508108 2.174040 1.093154 48 H 5.768598 4.234668 2.813758 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371450 0.000000 19 C 7.727874 6.611931 5.694784 0.000000 20 C 3.590197 2.535961 1.466984 4.227919 0.000000 21 C 4.717312 3.033424 2.501013 3.717644 1.402656 22 C 5.972030 4.411165 3.772068 2.451603 2.423884 23 C 6.315136 5.206994 4.265180 1.429618 2.798304 24 C 5.530866 4.942186 3.759607 2.452619 2.424002 25 C 4.147031 3.759844 2.481473 3.719106 1.402377 26 C 3.850644 6.217910 5.719957 10.216355 6.712021 27 C 4.871043 7.219246 6.525242 10.441392 7.321487 28 C 6.131769 8.519912 7.884576 11.775465 8.706531 29 C 6.577188 8.976060 8.528508 12.828301 9.503270 30 C 5.863447 8.197113 7.934468 12.654251 9.048460 31 C 4.511791 6.824909 6.573938 11.415885 7.714882 32 H 6.720155 7.863085 6.959913 8.695411 7.016807 33 H 5.681478 7.573213 7.148153 11.155412 7.987635 34 H 2.436896 4.156613 3.132861 7.031167 3.725040 35 H 2.120708 4.269697 4.331265 9.783946 5.693855 36 H 3.492678 1.080926 2.214341 6.611166 2.940940 37 H 4.824689 2.748083 2.727497 4.585437 2.162228 38 H 6.863813 5.080157 4.649511 2.670756 3.409359 39 H 6.174129 5.882039 4.631246 2.673093 3.409317 40 H 3.762967 4.024824 2.679407 4.595901 2.151647 41 H 4.892435 7.118447 6.248494 9.672635 6.856053 42 H 7.645440 10.047803 9.608851 13.844536 10.576387 43 H 6.507183 8.757254 8.636523 13.551196 9.826319 44 H 3.371671 5.091238 4.961222 9.805756 6.068759 45 H 2.549375 3.862319 3.478064 8.048788 4.410367 46 H 2.756478 4.803330 4.174728 8.524716 5.056569 47 H 2.704796 4.535480 4.423320 9.433480 5.598525 48 H 3.435122 5.728346 5.399934 10.195353 6.506727 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417301 2.791873 2.411676 1.386693 0.000000 26 C 7.973405 9.007111 8.960869 7.861622 6.659907 27 C 8.638484 9.534788 9.287750 8.077550 7.006638 28 C 10.024843 10.919635 10.648098 9.417690 8.373291 29 C 10.785943 11.781829 11.637545 10.461405 9.333809 30 C 10.268224 11.366956 11.386293 10.302771 9.082792 31 C 8.911405 10.036334 10.117492 9.084608 7.830164 32 H 7.767741 8.191982 7.916081 7.171613 6.692062 33 H 8.995962 9.946089 9.995665 9.097728 8.054907 34 H 5.045401 5.933032 5.779360 4.671353 3.485354 35 H 6.797186 8.063800 8.385252 7.525297 6.151673 36 H 2.940101 4.261137 5.278220 5.287663 4.288195 37 H 1.085653 2.136136 3.391482 3.876862 3.405033 38 H 2.150538 1.085186 2.157845 3.410460 3.877004 39 H 3.876700 3.410805 2.157243 1.085246 2.150991 40 H 3.398412 3.876550 3.397003 2.146093 1.084714 41 H 8.189328 8.969380 8.590502 7.329265 6.361921 42 H 11.864815 12.848407 12.675015 11.479322 10.375034 43 H 11.000159 12.151752 12.254356 11.216341 9.962918 44 H 7.014297 8.168952 8.489953 7.729632 6.501253 45 H 5.329183 6.429424 6.741141 6.042333 4.859182 46 H 6.421040 7.399528 7.261987 6.094408 4.867320 47 H 6.813263 7.961408 8.092925 7.109178 5.798064 48 H 7.821606 8.914094 8.894051 7.769097 6.492648 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540043 5.452120 6.246947 7.041467 7.110339 33 H 3.005193 3.443733 3.813050 3.827485 3.426457 34 H 3.193453 3.610614 4.997684 5.877928 5.633163 35 H 2.759197 4.045883 5.007392 5.058980 4.098774 36 H 7.272046 8.294670 9.590872 10.017182 9.193735 37 H 8.274097 9.080796 10.453585 11.100075 10.457519 38 H 9.982493 10.553350 11.938905 12.772113 12.312974 39 H 8.089965 8.120100 9.405271 10.541978 10.525813 40 H 5.850247 6.084849 7.429924 8.437562 8.275444 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166026 43 H 3.412563 3.873736 3.384928 2.166175 1.084981 44 H 2.727348 3.960881 4.888634 4.939375 4.013484 45 H 3.452643 4.466922 5.684709 6.104942 5.407942 46 H 3.330327 3.687846 4.792086 5.498170 5.264229 47 H 4.011799 4.751966 5.685651 6.009995 5.441897 48 H 2.666240 3.208418 3.971879 4.291511 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410369 0.000000 33 H 2.984187 4.160383 0.000000 34 H 4.430066 4.909348 4.875709 0.000000 35 H 2.818656 7.099815 4.744373 3.494971 0.000000 36 H 7.823388 8.663083 8.502228 5.195307 5.216846 37 H 9.077576 8.229636 9.178492 5.573958 6.813075 38 H 10.967984 8.938106 10.786132 6.955086 8.937255 39 H 9.385643 7.226719 9.370399 4.968758 8.062652 40 H 7.080461 6.352964 7.471977 2.715965 5.603375 41 H 3.370850 5.078039 4.009129 3.171222 4.529680 42 H 3.392097 7.805704 4.589862 6.932836 6.068851 43 H 2.137197 7.919102 3.974479 6.554144 4.569023 44 H 2.784331 5.161052 2.708199 3.634638 2.580655 45 H 4.090872 4.597302 3.803145 2.545205 3.048409 46 H 4.263318 7.282329 6.129573 2.637090 3.063331 47 H 4.439144 8.512265 6.751766 3.889863 2.521343 48 H 3.086529 7.768251 5.615616 3.735123 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326112 0.000000 38 H 4.728570 2.464890 0.000000 39 H 6.301706 4.962036 4.304055 0.000000 40 H 4.754037 4.300011 4.961699 2.480048 0.000000 41 H 8.193637 8.743146 10.008928 7.269822 5.398222 42 H 11.085446 12.184633 13.843010 11.518053 9.459375 43 H 9.705009 11.105802 13.066796 11.491561 9.196134 44 H 5.978321 7.015934 8.970788 8.255518 6.074840 45 H 4.762087 5.419471 7.242066 6.628806 4.570197 46 H 5.819557 6.867197 8.431475 6.313943 3.971797 47 H 5.435347 7.015081 8.902826 7.514499 5.115477 48 H 6.733439 8.114331 9.911772 8.023812 5.638269 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525544 0.000000 44 H 4.448043 5.935280 4.493585 0.000000 45 H 4.541762 7.160241 6.059356 1.774411 0.000000 46 H 3.525917 6.463371 6.099651 4.760781 4.392733 47 H 4.919664 6.934745 6.023506 4.926466 4.839245 48 H 3.562678 5.197691 4.597261 4.425899 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333914 0.0738605 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3306474224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2762694185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000002 0.000012 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2850 1478. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 860. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3336 926. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000205 -0.000003433 -0.000002167 2 9 -0.000000216 -0.000001579 -0.000001142 3 9 0.000002645 0.000003108 0.000001450 4 8 0.000000845 0.000000810 0.000000171 5 7 -0.000002032 0.000000606 0.000000821 6 7 -0.000002389 0.000001818 0.000001840 7 7 -0.000002568 0.000002316 0.000002257 8 7 0.000000333 -0.000001078 -0.000000838 9 7 -0.000000337 0.000001708 0.000001119 10 6 -0.000003006 0.000002228 0.000002408 11 6 -0.000002576 0.000001563 0.000002021 12 6 -0.000001543 -0.000000796 -0.000000025 13 6 0.000000362 0.000000386 -0.000000172 14 6 0.000000536 -0.000001915 -0.000001019 15 6 0.000002653 -0.000000847 -0.000001206 16 6 0.000000477 -0.000001477 -0.000001385 17 6 -0.000000649 -0.000002730 -0.000002025 18 6 -0.000000091 -0.000001706 -0.000000896 19 6 -0.000000054 0.000001063 0.000001036 20 6 -0.000000052 -0.000000979 -0.000000668 21 6 -0.000001034 -0.000001402 -0.000000825 22 6 -0.000000908 -0.000000837 -0.000000291 23 6 -0.000000318 0.000000450 0.000000256 24 6 0.000000720 0.000000914 0.000000619 25 6 0.000000489 0.000000352 0.000000015 26 6 0.000000584 0.000000244 0.000000150 27 6 0.000001591 0.000001552 0.000000627 28 6 0.000001636 0.000002000 0.000001177 29 6 0.000001559 0.000001244 0.000000406 30 6 0.000000753 0.000000049 -0.000000132 31 6 0.000000033 -0.000000285 -0.000000109 32 1 -0.000003226 0.000003206 0.000002970 33 1 -0.000002337 0.000000993 0.000001155 34 1 0.000000520 0.000000544 0.000000319 35 1 0.000000481 -0.000001935 -0.000001536 36 1 -0.000000939 -0.000003564 -0.000002282 37 1 -0.000001677 -0.000002368 -0.000001192 38 1 -0.000001709 -0.000001161 -0.000000371 39 1 0.000001267 0.000001865 0.000000947 40 1 0.000001364 0.000000635 0.000000114 41 1 0.000001686 0.000002129 0.000001076 42 1 0.000001748 0.000001621 0.000000686 43 1 0.000000441 -0.000000558 -0.000000546 44 1 -0.000001932 -0.000000975 -0.000000290 45 1 -0.000001820 -0.000000660 -0.000000008 46 1 0.000002963 -0.000000330 -0.000001010 47 1 0.000003010 -0.000001955 -0.000002143 48 1 0.000002927 -0.000000834 -0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000071 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 DE= -1.77D-11 DEPred=-1.56D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00322 0.00353 0.00400 0.00842 Eigenvalues --- 0.00995 0.01202 0.01412 0.01626 0.01666 Eigenvalues --- 0.01807 0.01882 0.02037 0.02064 0.02119 Eigenvalues --- 0.02125 0.02144 0.02171 0.02183 0.02186 Eigenvalues --- 0.02189 0.02199 0.02211 0.02217 0.02221 Eigenvalues --- 0.02226 0.02243 0.02247 0.02295 0.02448 Eigenvalues --- 0.02496 0.02511 0.03049 0.03335 0.04162 Eigenvalues --- 0.04564 0.04867 0.04966 0.05447 0.05514 Eigenvalues --- 0.05641 0.05765 0.05888 0.06189 0.07020 Eigenvalues --- 0.07337 0.08297 0.08643 0.09351 0.12556 Eigenvalues --- 0.14716 0.15216 0.15541 0.15896 0.15985 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16025 0.16057 0.16181 0.16379 0.18394 Eigenvalues --- 0.19079 0.19911 0.21305 0.21998 0.22188 Eigenvalues --- 0.22781 0.23010 0.23168 0.23510 0.23717 Eigenvalues --- 0.24093 0.24704 0.24894 0.24940 0.24997 Eigenvalues --- 0.25051 0.25141 0.25741 0.25914 0.26400 Eigenvalues --- 0.26757 0.27461 0.29219 0.30498 0.30558 Eigenvalues --- 0.30880 0.33129 0.33926 0.34430 0.34499 Eigenvalues --- 0.34597 0.34636 0.34718 0.35007 0.35294 Eigenvalues --- 0.35360 0.35390 0.35394 0.35431 0.35456 Eigenvalues --- 0.35655 0.35898 0.35930 0.36241 0.36960 Eigenvalues --- 0.40062 0.40935 0.41279 0.42297 0.42329 Eigenvalues --- 0.42961 0.43640 0.45376 0.45946 0.46452 Eigenvalues --- 0.46491 0.46879 0.47109 0.47229 0.47482 Eigenvalues --- 0.47625 0.47879 0.48478 0.49778 0.50664 Eigenvalues --- 0.51950 0.52718 0.54024 0.55775 0.58983 Eigenvalues --- 0.63964 0.66888 1.26258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.86138814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62836875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 -0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 0.00000 0.00000 0.00000 0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A5 2.25571 0.00000 0.00000 0.00000 0.00000 2.25571 A6 1.78470 0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A9 2.01258 0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A11 2.14980 -0.00000 0.00000 -0.00000 -0.00000 2.14980 A12 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A13 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A14 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A15 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A16 1.90727 -0.00000 0.00000 -0.00000 -0.00000 1.90727 A17 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A18 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A19 1.91830 0.00000 0.00000 0.00000 0.00000 1.91830 A20 1.89895 0.00000 0.00000 -0.00000 -0.00000 1.89895 A21 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A22 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A23 1.87128 -0.00000 0.00000 -0.00000 -0.00000 1.87128 A24 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A25 1.90099 0.00000 0.00000 -0.00000 -0.00000 1.90099 A26 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A27 1.93818 -0.00000 0.00000 -0.00000 -0.00000 1.93818 A28 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A31 1.91048 0.00000 0.00000 0.00000 0.00000 1.91048 A32 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A33 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A34 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A35 1.92768 0.00000 0.00000 0.00000 0.00000 1.92768 A36 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A37 1.89307 -0.00000 0.00000 -0.00000 -0.00000 1.89307 A38 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A39 1.98143 -0.00000 0.00000 -0.00000 -0.00000 1.98143 A40 2.15193 -0.00000 0.00000 -0.00000 -0.00000 2.15193 A41 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A42 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24635 0.00000 0.00000 0.00000 0.00000 2.24635 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08340 -0.00000 0.00000 -0.00000 -0.00000 2.08340 A47 2.20931 0.00000 0.00000 0.00000 0.00000 2.20931 A48 2.11640 -0.00000 0.00000 0.00000 0.00000 2.11640 A49 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A50 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07751 A51 2.10732 0.00000 0.00000 0.00000 0.00000 2.10733 A52 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A53 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A54 2.08960 0.00000 0.00000 0.00000 0.00000 2.08960 A55 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A56 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A57 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A58 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A59 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A60 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A61 2.09069 0.00000 0.00000 0.00000 0.00000 2.09069 A62 2.10254 -0.00000 0.00000 -0.00000 -0.00000 2.10254 A63 2.10677 0.00000 0.00000 0.00000 0.00000 2.10677 A64 2.08121 0.00000 0.00000 0.00000 0.00000 2.08122 A65 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A66 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A67 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A68 2.04640 0.00000 0.00000 0.00000 0.00000 2.04640 A69 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A70 2.08630 -0.00000 0.00000 0.00000 0.00000 2.08630 A71 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A72 2.07231 0.00000 0.00000 0.00000 0.00000 2.07231 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A75 2.06458 -0.00000 0.00000 -0.00000 -0.00000 2.06458 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12072 -0.00000 0.00000 -0.00000 -0.00000 2.12072 A78 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A79 2.12051 -0.00000 0.00000 -0.00000 -0.00000 2.12051 A80 2.08078 0.00000 0.00000 0.00000 0.00000 2.08078 A81 2.08417 0.00000 0.00000 0.00000 0.00000 2.08417 A82 2.05378 -0.00000 0.00000 0.00000 0.00000 2.05378 A83 2.14518 -0.00000 0.00000 -0.00000 -0.00000 2.14518 A84 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 A85 3.14356 0.00000 0.00000 0.00000 0.00000 3.14356 D1 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D2 -3.14136 -0.00000 0.00000 -0.00001 -0.00001 -3.14137 D3 0.00790 0.00000 0.00000 -0.00000 -0.00000 0.00790 D4 -3.10772 -0.00000 0.00000 -0.00000 -0.00000 -3.10773 D5 1.24369 -0.00000 0.00000 -0.00001 -0.00001 1.24368 D6 -0.87012 -0.00000 0.00000 -0.00001 -0.00001 -0.87013 D7 -2.97544 -0.00000 0.00000 -0.00001 -0.00001 -2.97545 D8 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D9 3.05716 -0.00000 0.00000 -0.00001 -0.00001 3.05715 D10 -0.01219 0.00000 0.00000 0.00001 0.00001 -0.01219 D11 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D12 -3.04895 0.00000 0.00000 0.00001 0.00001 -3.04894 D13 0.09806 0.00000 0.00000 0.00000 0.00000 0.09807 D14 -1.57456 -0.00000 0.00000 0.00000 0.00000 -1.57456 D15 2.56863 -0.00000 0.00000 0.00000 0.00000 2.56864 D16 0.51815 0.00000 0.00000 0.00001 0.00001 0.51816 D17 1.45220 0.00000 0.00000 0.00000 0.00000 1.45221 D18 -0.68779 0.00000 0.00000 0.00000 0.00000 -0.68779 D19 -2.73827 0.00000 0.00000 0.00000 0.00000 -2.73826 D20 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D21 3.12899 0.00000 0.00000 0.00000 0.00000 3.12899 D22 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D23 -3.13581 0.00000 0.00000 0.00000 0.00000 -3.13581 D24 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D25 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D26 -0.00805 -0.00000 0.00000 -0.00000 -0.00000 -0.00805 D27 3.13335 0.00000 0.00000 0.00001 0.00001 3.13335 D28 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D29 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13905 D30 0.91710 -0.00000 0.00000 -0.00001 -0.00001 0.91709 D31 3.04147 -0.00000 0.00000 -0.00001 -0.00001 3.04146 D32 -1.12852 -0.00000 0.00000 -0.00001 -0.00001 -1.12853 D33 3.04230 -0.00000 0.00000 -0.00001 -0.00001 3.04229 D34 -1.11652 -0.00000 0.00000 -0.00001 -0.00001 -1.11653 D35 0.99668 0.00000 0.00000 -0.00001 -0.00001 0.99667 D36 -1.14219 -0.00000 0.00000 -0.00001 -0.00001 -1.14220 D37 0.98218 -0.00000 0.00000 -0.00001 -0.00001 0.98217 D38 3.09537 0.00000 0.00000 -0.00001 -0.00001 3.09537 D39 -1.03072 0.00000 0.00000 -0.00000 -0.00000 -1.03072 D40 1.08875 0.00000 0.00000 -0.00000 -0.00000 1.08874 D41 -3.12881 0.00000 0.00000 -0.00000 -0.00000 -3.12881 D42 3.13479 0.00000 0.00000 -0.00000 -0.00000 3.13479 D43 -1.02893 0.00000 0.00000 -0.00000 -0.00000 -1.02893 D44 1.03670 0.00000 0.00000 -0.00000 -0.00000 1.03670 D45 1.03922 -0.00000 0.00000 -0.00000 -0.00000 1.03922 D46 -3.12450 -0.00000 0.00000 -0.00000 -0.00000 -3.12450 D47 -1.05886 -0.00000 0.00000 -0.00000 -0.00000 -1.05887 D48 -0.04023 -0.00000 0.00000 -0.00000 -0.00000 -0.04023 D49 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D50 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 D51 -1.06391 -0.00000 0.00000 -0.00000 -0.00000 -1.06391 D52 -2.14550 0.00000 0.00000 -0.00000 -0.00000 -2.14550 D53 1.03841 0.00000 0.00000 0.00000 0.00000 1.03841 D54 1.00259 0.00000 0.00000 -0.00000 -0.00000 1.00259 D55 3.10042 0.00000 0.00000 -0.00000 -0.00000 3.10042 D56 -1.08612 0.00000 0.00000 -0.00000 -0.00000 -1.08612 D57 -1.11673 -0.00000 0.00000 -0.00000 -0.00000 -1.11673 D58 0.98110 -0.00000 0.00000 -0.00000 -0.00000 0.98110 D59 3.07775 -0.00000 0.00000 -0.00000 -0.00000 3.07774 D60 3.08848 -0.00000 0.00000 -0.00000 -0.00000 3.08848 D61 -1.09687 -0.00000 0.00000 -0.00000 -0.00000 -1.09687 D62 0.99977 -0.00000 0.00000 -0.00000 -0.00000 0.99977 D63 2.33743 0.00000 0.00000 0.00002 0.00002 2.33745 D64 -0.80395 0.00000 0.00000 0.00001 0.00001 -0.80394 D65 -1.81229 0.00000 0.00000 0.00002 0.00002 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0.00000 -0.00000 -0.00000 -3.14024 D85 0.00691 0.00000 0.00000 -0.00000 -0.00000 0.00691 D86 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D87 -3.11351 0.00000 0.00000 -0.00000 -0.00000 -3.11351 D88 0.01761 -0.00000 0.00000 -0.00000 -0.00000 0.01761 D89 3.14005 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D90 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12929 -0.00000 0.00000 -0.00000 -0.00000 -3.12929 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13927 -0.00000 0.00000 0.00000 0.00000 3.13927 D97 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D98 -3.13426 -0.00000 0.00000 0.00000 0.00000 -3.13426 D99 3.13847 0.00000 0.00000 0.00000 0.00000 3.13848 D100 0.00437 -0.00000 0.00000 0.00000 0.00000 0.00437 D101 -3.10118 0.00000 0.00000 0.00000 0.00000 -3.10117 D102 0.03027 0.00000 0.00000 0.00000 0.00000 0.03027 D103 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D104 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D105 -0.03106 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D106 3.09919 -0.00000 0.00000 -0.00000 -0.00000 3.09919 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D110 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D113 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D114 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D115 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D116 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D117 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D118 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D119 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D120 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D121 3.13145 0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.676821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996041 7.975365 6.694657 2 9 0 -2.036655 10.788278 2.824822 3 9 0 2.442089 9.510210 0.036104 4 8 0 1.048089 8.396543 4.482550 5 7 0 1.087743 11.140168 5.107580 6 7 0 2.084966 10.850268 5.968427 7 7 0 2.744839 12.432029 4.489428 8 7 0 -0.526547 7.362012 6.472480 9 7 0 3.815090 4.284364 11.924583 10 6 0 3.051682 11.652142 5.558106 11 6 0 1.500538 12.074883 4.231082 12 6 0 -0.147763 10.400164 5.136146 13 6 0 -0.088381 9.166229 4.192633 14 6 0 -1.387543 8.313685 4.363320 15 6 0 -1.368872 7.090660 3.439337 16 6 0 -1.516095 7.867550 5.791408 17 6 0 -2.201067 7.295123 8.054641 18 6 0 -0.886217 7.038907 7.760699 19 6 0 3.019064 4.755546 11.219834 20 6 0 0.114869 6.460427 8.663598 21 6 0 -0.087507 6.430211 10.051249 22 6 0 0.859740 5.869548 10.893227 23 6 0 2.038456 5.333147 10.354622 24 6 0 2.256441 5.367128 8.970454 25 6 0 1.300053 5.926966 8.136893 26 6 0 0.049263 9.649099 2.757728 27 6 0 1.190355 9.339215 2.018291 28 6 0 1.331653 9.823192 0.725402 29 6 0 0.367997 10.619997 0.122751 30 6 0 -0.775744 10.936127 0.850176 31 6 0 -0.914296 10.450025 2.141073 32 1 0 4.012283 11.679169 6.053993 33 1 0 0.868795 12.458162 3.442397 34 1 0 0.877234 7.968549 5.343912 35 1 0 -2.246357 8.943790 4.116348 36 1 0 -2.738778 7.101271 8.972078 37 1 0 -0.984149 6.866133 10.480957 38 1 0 0.700682 5.851208 11.966537 39 1 0 3.170930 4.952826 8.558360 40 1 0 1.460686 5.949680 7.064380 41 1 0 1.965611 8.728221 2.463812 42 1 0 0.514319 10.982068 -0.889161 43 1 0 -1.561645 11.555056 0.430091 44 1 0 -0.969818 11.060782 4.857021 45 1 0 -0.293867 10.073087 6.167015 46 1 0 -0.484284 6.483150 3.642691 47 1 0 -2.260364 6.477203 3.593927 48 1 0 -1.340835 7.403453 2.392296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879399 0.000000 3 F 8.733003 5.428587 0.000000 4 O 4.628801 4.240767 4.791073 0.000000 5 N 5.404821 3.885444 5.496443 2.814198 0.000000 6 N 5.882951 5.184000 6.092270 3.050198 1.348908 7 N 7.594906 5.323111 5.334865 4.377688 2.190201 8 N 2.554206 5.227346 7.406382 2.740357 4.329360 9 N 9.347038 12.623370 13.058734 8.941486 10.045497 10 C 7.168361 5.840229 5.954157 3.971162 2.078977 11 C 6.564639 4.018041 5.006187 3.714583 1.346232 12 C 4.052320 3.010110 5.788764 2.423169 1.440451 13 C 4.016562 2.880577 4.878354 1.402865 2.473223 14 C 2.852518 2.985287 5.901064 2.439955 3.830140 15 C 3.745329 3.807354 5.653286 2.938593 5.021605 16 C 1.737160 4.195506 7.175588 2.927111 4.237644 17 C 1.715887 6.291278 9.526932 4.952774 5.855409 18 C 2.542588 6.304298 8.766660 4.041160 5.268388 19 C 8.186938 11.507841 12.166165 7.907756 9.047268 20 C 3.981147 7.579622 9.441970 4.701129 5.957494 21 C 4.702529 8.661015 10.779072 6.013854 6.928548 22 C 6.076965 9.883430 11.560077 6.893327 7.829760 23 C 6.761865 10.151989 11.139237 6.696750 7.883959 24 C 6.290526 9.251396 9.849985 5.547860 7.043837 25 C 4.973169 7.936251 8.931219 4.417751 6.033183 26 C 5.251160 2.377663 3.626588 2.354052 2.970444 27 C 6.422959 3.628205 2.350562 2.642242 3.577383 28 C 7.601014 4.084660 1.343934 4.028883 4.582292 29 C 7.842244 3.621030 2.353931 4.941065 5.063312 30 C 6.917644 2.347548 3.612534 4.792702 4.651849 31 C 5.585046 1.357062 4.071789 3.681067 3.644807 32 H 7.952687 6.914542 6.586720 4.693774 3.120762 33 H 6.753490 3.407572 4.771637 4.196524 2.134919 34 H 4.102051 4.773619 5.744416 0.976891 3.187371 35 H 2.854392 2.261449 6.241053 3.359606 4.113738 36 H 2.452930 7.202482 10.606413 6.014478 6.774164 37 H 4.428789 8.666453 11.305981 6.515599 7.171702 38 H 6.780156 10.744237 12.599842 7.912615 8.669961 39 H 7.116225 9.697675 9.691739 5.742636 7.384494 40 H 4.909431 7.322382 7.939596 3.580952 5.559615 41 H 6.563904 4.515783 2.594669 2.242133 3.684786 42 H 8.881283 4.509843 2.595916 5.985409 6.026168 43 H 7.356390 2.558967 4.512927 5.762754 5.391687 44 H 4.123383 2.311327 6.106277 3.363085 2.074281 45 H 3.461299 3.836543 6.737236 2.729297 2.042036 46 H 4.224941 4.648967 5.543845 2.591255 5.128839 47 H 3.521397 4.384854 6.631011 3.926752 5.936684 48 H 4.645116 3.482569 4.929561 3.326011 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386570 6.351342 0.000000 9 N 9.032177 11.082032 7.618868 0.000000 10 C 1.321327 1.358105 5.660832 9.767240 0.000000 11 C 2.204452 1.320068 5.598580 11.191037 2.084646 12 C 2.424947 3.593587 3.340605 9.959423 3.461495 13 C 3.273052 4.333668 2.940220 9.942471 4.231344 14 C 4.590092 5.835516 2.468917 10.023747 5.681507 15 C 5.697363 6.823162 3.159605 10.331900 6.696088 16 C 4.679271 6.378493 1.303317 8.881250 5.936510 17 C 5.946547 7.972486 2.304717 7.761138 7.266889 18 C 5.154284 7.278156 1.375960 6.857677 6.452938 19 C 8.099102 10.212833 6.473205 1.162902 8.922963 20 C 5.515064 7.745998 2.454642 5.390817 6.724795 21 C 6.397341 8.658976 3.724056 4.831595 7.570430 22 C 7.110725 9.361005 4.867468 3.508647 8.167406 23 C 7.048368 9.235454 5.076077 2.592518 7.997681 24 C 6.253510 8.380391 4.238449 3.511217 7.195688 25 C 5.436657 7.596529 2.857638 4.834268 6.518895 26 C 3.986915 4.243774 4.400195 11.269121 4.568241 27 C 4.322868 4.253051 5.166903 11.426958 4.620007 28 C 5.395524 4.792809 6.522210 12.738435 5.445969 29 C 6.096962 5.291570 7.192617 13.831339 6.149030 30 C 5.864088 5.279809 6.666836 13.710004 6.109539 31 C 4.878976 4.778324 5.333598 12.493980 5.371236 32 H 2.099750 2.149669 6.278054 9.443826 1.081383 33 H 3.231907 2.148604 6.090906 12.142451 3.144978 34 H 3.186368 4.913324 1.900567 8.093791 4.282868 35 H 5.081851 6.100741 3.318302 10.927943 6.122340 36 H 6.807745 8.864603 3.348124 7.720456 8.117577 37 H 6.756902 8.987935 4.064871 5.637577 7.964187 38 H 7.929954 10.168232 5.828660 3.486589 8.958015 39 H 6.531990 8.525036 4.881230 3.491882 7.341429 40 H 5.060296 7.092269 2.508808 5.651378 6.108862 41 H 4.098738 4.292844 4.913939 10.614830 4.393577 42 H 7.036392 6.000568 8.269339 14.830589 6.960923 43 H 6.668408 5.982733 7.427214 14.625169 6.898460 44 H 3.257491 3.976697 4.060431 10.897964 4.124766 45 H 2.510437 4.196741 2.738134 9.140155 3.749251 46 H 5.575106 6.821537 2.963426 9.586919 6.549072 47 H 6.606349 7.830322 3.474922 10.541324 7.671755 48 H 6.033685 6.810086 4.160852 11.277268 6.882435 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314576 1.554458 0.000000 14 C 4.743955 2.547098 1.563262 0.000000 15 C 5.805416 3.914471 2.552469 1.532933 0.000000 16 C 5.407064 2.952259 2.506195 1.501664 2.481425 17 C 7.153152 4.730217 4.783261 3.914733 4.694186 18 C 6.596655 4.328007 4.230028 3.663136 4.348541 19 C 10.233342 8.882667 8.859565 8.893274 9.232707 20 C 7.286248 5.294661 5.229934 4.917743 5.467320 21 C 8.261874 6.318417 6.466001 6.131076 6.767235 22 C 9.126938 7.394967 7.527616 7.325556 7.875170 23 C 9.123492 7.595177 7.562147 7.517764 7.906953 24 C 8.247849 6.768572 6.539031 6.571643 6.834231 25 C 7.286456 5.577648 5.289401 5.211473 5.526697 26 C 3.187696 2.501958 1.520218 2.534891 3.003549 27 C 3.532215 3.554883 2.528409 3.632689 3.691208 28 C 4.169943 4.687881 3.803917 4.786135 4.703723 29 C 4.503080 5.044647 4.345764 5.136480 5.145161 30 C 4.231873 4.364763 3.844090 4.426475 4.673668 31 C 3.583256 3.092009 2.557180 3.118702 3.630078 32 H 3.128651 4.447953 5.157032 6.583539 7.539740 33 H 1.080752 2.852636 3.509397 4.807895 5.815260 34 H 4.299870 2.646987 1.921534 2.491966 3.072961 35 H 4.884274 2.750474 2.170751 1.093431 2.159263 36 H 8.073763 5.684226 5.842238 4.953425 5.699822 37 H 8.506803 6.461883 6.755432 6.299493 7.055695 38 H 9.960480 8.250279 8.487966 8.260350 8.861853 39 H 8.499367 7.238699 6.887339 7.047936 7.168301 40 H 6.748872 5.109991 4.581781 4.582210 4.738056 41 H 3.813094 3.795143 2.720212 3.876030 3.840837 42 H 5.327641 6.089440 5.430023 6.190792 6.117627 43 H 4.908637 5.047750 4.694009 5.099715 5.387351 44 H 2.742783 1.090917 2.192641 2.822194 4.234494 45 H 3.312840 1.091337 2.182384 2.746805 4.182193 46 H 5.962650 4.205550 2.767324 2.164726 1.092207 47 H 6.773801 4.714992 3.508108 2.174040 1.093154 48 H 5.768604 4.234667 2.813758 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611934 5.694785 0.000000 20 C 3.590198 2.535963 1.466984 4.227920 0.000000 21 C 4.717314 3.033422 2.501013 3.717644 1.402656 22 C 5.972032 4.411164 3.772068 2.451603 2.423884 23 C 6.315137 5.206997 4.265181 1.429618 2.798304 24 C 5.530865 4.942191 3.759608 2.452619 2.424003 25 C 4.147030 3.759848 2.481474 3.719106 1.402376 26 C 3.850646 6.217916 5.719961 10.216351 6.712022 27 C 4.871045 7.219250 6.525245 10.441389 7.321489 28 C 6.131771 8.519916 7.884579 11.775462 8.706533 29 C 6.577191 8.976066 8.528512 12.828297 9.503272 30 C 5.863451 8.197119 7.934473 12.654247 9.048461 31 C 4.511794 6.824916 6.573942 11.415881 7.714883 32 H 6.720145 7.863089 6.959898 8.695341 7.016776 33 H 5.681485 7.573230 7.148155 11.155379 7.987626 34 H 2.436899 4.156619 3.132867 7.031165 3.725043 35 H 2.120708 4.269696 4.331265 9.783944 5.693854 36 H 3.492678 1.080926 2.214341 6.611171 2.940942 37 H 4.824695 2.748078 2.727498 4.585437 2.162228 38 H 6.863815 5.080154 4.649511 2.670756 3.409359 39 H 6.174127 5.882043 4.631246 2.673094 3.409317 40 H 3.762965 4.024831 2.679409 4.595901 2.151647 41 H 4.892435 7.118450 6.248497 9.672633 6.856054 42 H 7.645443 10.047809 9.608855 13.844533 10.576389 43 H 6.507187 8.757262 8.636528 13.551191 9.826321 44 H 3.371680 5.091261 4.961231 9.805742 6.068760 45 H 2.549376 3.862335 3.478068 8.048773 4.410364 46 H 2.756479 4.803326 4.174734 8.524739 5.056581 47 H 2.704796 4.535468 4.423322 9.433500 5.598534 48 H 3.435122 5.728340 5.399938 10.195370 6.506736 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973418 9.007121 8.960867 7.861608 6.659893 27 C 8.638498 9.534799 9.287749 8.077536 7.006623 28 C 10.024857 10.919646 10.648096 9.417676 8.373277 29 C 10.785957 11.781840 11.637543 10.461391 9.333796 30 C 10.268237 11.366966 11.386290 10.302757 9.082779 31 C 8.911418 10.036343 10.117489 9.084595 7.830151 32 H 7.767747 8.191973 7.916022 7.171512 6.691973 33 H 8.995978 9.946094 9.995639 9.097677 8.054862 34 H 5.045416 5.933044 5.779360 4.671339 3.485338 35 H 6.797188 8.063801 8.385251 7.525294 6.151670 36 H 2.940097 4.261137 5.278225 5.287671 4.288203 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189343 8.969392 8.590501 7.329250 6.361905 42 H 11.864829 12.848418 12.675013 11.479309 10.375022 43 H 11.000172 12.151762 12.254354 11.216328 9.962907 44 H 7.014318 8.168964 8.489943 7.729603 6.501226 45 H 5.329203 6.429435 6.741129 6.042300 4.859149 46 H 6.421048 7.399539 7.262007 6.094435 4.867346 47 H 6.813261 7.961412 8.092943 7.109208 5.798092 48 H 7.821611 8.914103 8.894067 7.769117 6.492665 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387717 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540044 5.452115 6.246944 7.041470 7.110346 33 H 3.005203 3.443736 3.813052 3.827493 3.426472 34 H 3.193452 3.610613 4.997683 5.877927 5.633163 35 H 2.759199 4.045886 5.007396 5.058985 4.098779 36 H 7.272052 8.294674 9.590876 10.017188 9.193743 37 H 8.274123 9.080822 10.453611 11.100101 10.457544 38 H 9.982510 10.553368 11.938923 12.772130 12.312990 39 H 8.089940 8.120073 9.405245 10.541953 10.525789 40 H 5.850219 6.084820 7.429898 8.437538 8.275421 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727344 3.960875 4.888626 4.939368 4.013478 45 H 3.452643 4.466922 5.684708 6.104941 5.407940 46 H 3.330325 3.687844 4.792085 5.498169 5.264227 47 H 4.011799 4.751969 5.685655 6.010000 5.441900 48 H 2.666240 3.208422 3.971884 4.291514 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410376 0.000000 33 H 2.984204 4.160382 0.000000 34 H 4.430066 4.909323 4.875701 0.000000 35 H 2.818660 7.099813 4.744385 3.494972 0.000000 36 H 7.823395 8.663094 8.502248 5.195315 5.216844 37 H 9.077601 8.229682 9.178536 5.573984 6.813081 38 H 10.968000 8.938121 10.786151 6.955103 8.937258 39 H 9.385619 7.226577 9.370324 4.968732 8.062646 40 H 7.080438 6.352839 7.471909 2.715926 5.603370 41 H 3.370851 5.078027 4.009127 3.171221 4.529682 42 H 3.392097 7.805709 4.589870 6.932835 6.068857 43 H 2.137197 7.919113 3.974497 6.554144 4.569029 44 H 2.784328 5.161054 2.708197 3.634634 2.580659 45 H 4.090871 4.597304 3.803144 2.545202 3.048403 46 H 4.263316 7.282315 6.129576 2.637100 3.063331 47 H 4.439145 8.512255 6.751776 3.889870 2.521344 48 H 3.086527 7.768246 5.615626 3.735131 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326098 0.000000 38 H 4.728565 2.464888 0.000000 39 H 6.301716 4.962036 4.304055 0.000000 40 H 4.754048 4.300012 4.961698 2.480046 0.000000 41 H 8.193641 8.743172 10.008947 7.269794 5.398190 42 H 11.085452 12.184659 13.843028 11.518029 9.459352 43 H 9.705017 11.105827 13.066812 11.491538 9.196113 44 H 5.978347 7.015978 8.970811 8.255473 6.074796 45 H 4.762106 5.419515 7.242089 6.628757 4.570143 46 H 5.819551 6.867199 8.431483 6.313976 3.971833 47 H 5.435333 7.015068 8.902823 7.514538 5.115519 48 H 6.733430 8.114332 9.911778 8.023836 5.638293 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448037 5.935272 4.493581 0.000000 45 H 4.541763 7.160239 6.059355 1.774411 0.000000 46 H 3.525916 6.463370 6.099650 4.760782 4.392734 47 H 4.919666 6.934750 6.023509 4.926471 4.839244 48 H 3.562682 5.197695 4.597261 4.425898 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333912 0.0738607 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307511400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763731694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000002 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2398 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 445. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3105 1633. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000222 -0.000003221 -0.000002256 2 9 -0.000000395 -0.000001569 -0.000000906 3 9 0.000002494 0.000003150 0.000001568 4 8 0.000000679 0.000000867 0.000000520 5 7 -0.000002238 0.000000989 0.000001108 6 7 -0.000002307 0.000001264 0.000001590 7 7 -0.000003209 0.000002529 0.000002484 8 7 0.000000467 -0.000001022 -0.000000725 9 7 -0.000000233 0.000001654 0.000001240 10 6 -0.000002848 0.000002403 0.000002474 11 6 -0.000002265 0.000001159 0.000001263 12 6 -0.000001563 -0.000000333 0.000000164 13 6 0.000000345 -0.000000113 -0.000000105 14 6 0.000000943 -0.000001266 -0.000001115 15 6 0.000002569 -0.000001088 -0.000001429 16 6 0.000000177 -0.000001758 -0.000001344 17 6 -0.000000482 -0.000002929 -0.000001862 18 6 -0.000000105 -0.000001606 -0.000001154 19 6 -0.000000259 0.000001114 0.000000796 20 6 -0.000000144 -0.000000922 -0.000000616 21 6 -0.000000975 -0.000001426 -0.000000728 22 6 -0.000001006 -0.000000753 -0.000000294 23 6 -0.000000210 0.000000436 0.000000346 24 6 0.000000571 0.000000948 0.000000466 25 6 0.000000692 0.000000210 0.000000041 26 6 0.000000661 0.000000417 0.000000030 27 6 0.000001418 0.000001562 0.000000720 28 6 0.000001849 0.000001964 0.000000886 29 6 0.000001440 0.000001256 0.000000508 30 6 0.000000736 0.000000030 -0.000000129 31 6 0.000000437 -0.000000374 -0.000000387 32 1 -0.000003203 0.000003191 0.000003063 33 1 -0.000002238 0.000000893 0.000001276 34 1 0.000000599 0.000000509 0.000000197 35 1 0.000000452 -0.000002001 -0.000001551 36 1 -0.000000921 -0.000003592 -0.000002245 37 1 -0.000001674 -0.000002302 -0.000001215 38 1 -0.000001675 -0.000001145 -0.000000382 39 1 0.000001260 0.000001839 0.000000984 40 1 0.000001294 0.000000647 0.000000127 41 1 0.000001687 0.000002176 0.000001073 42 1 0.000001788 0.000001606 0.000000672 43 1 0.000000428 -0.000000568 -0.000000496 44 1 -0.000001916 -0.000001040 -0.000000243 45 1 -0.000001846 -0.000000736 -0.000000030 46 1 0.000002980 -0.000000313 -0.000000982 47 1 0.000003021 -0.000001920 -0.000002097 48 1 0.000002948 -0.000000820 -0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003592 RMS 0.000001508 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 0.000000045 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= 4.00D-11 DEPred=-1.68D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00266 0.00318 0.00356 0.00402 0.00839 Eigenvalues --- 0.01001 0.01199 0.01411 0.01622 0.01667 Eigenvalues --- 0.01805 0.01879 0.02032 0.02063 0.02120 Eigenvalues --- 0.02125 0.02144 0.02170 0.02180 0.02186 Eigenvalues --- 0.02190 0.02199 0.02211 0.02217 0.02223 Eigenvalues --- 0.02227 0.02242 0.02248 0.02297 0.02446 Eigenvalues --- 0.02496 0.02525 0.03125 0.03348 0.04196 Eigenvalues --- 0.04560 0.04875 0.05004 0.05448 0.05533 Eigenvalues --- 0.05648 0.05827 0.05896 0.06200 0.07091 Eigenvalues --- 0.07342 0.08294 0.08564 0.09337 0.12544 Eigenvalues --- 0.14622 0.15178 0.15553 0.15897 0.15985 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16025 0.16057 0.16183 0.16375 0.18358 Eigenvalues --- 0.19096 0.19886 0.21345 0.21991 0.22146 Eigenvalues --- 0.22802 0.23012 0.23159 0.23510 0.23640 Eigenvalues --- 0.23985 0.24701 0.24897 0.24948 0.25000 Eigenvalues --- 0.25071 0.25185 0.25779 0.25921 0.26356 Eigenvalues --- 0.26790 0.27385 0.29211 0.30489 0.30544 Eigenvalues --- 0.30871 0.33116 0.33925 0.34430 0.34501 Eigenvalues --- 0.34595 0.34639 0.34723 0.35007 0.35295 Eigenvalues --- 0.35360 0.35391 0.35396 0.35431 0.35455 Eigenvalues --- 0.35656 0.35876 0.35930 0.36236 0.36945 Eigenvalues --- 0.39977 0.41055 0.41229 0.42291 0.42324 Eigenvalues --- 0.42948 0.43749 0.45377 0.45962 0.46492 Eigenvalues --- 0.46511 0.46870 0.47116 0.47239 0.47464 Eigenvalues --- 0.47626 0.47871 0.48493 0.49972 0.50676 Eigenvalues --- 0.52005 0.52710 0.54095 0.55770 0.58995 Eigenvalues --- 0.64002 0.67031 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.46918603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65696466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 -0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 -0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 -0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 -0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R18 2.93750 -0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95414 -0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 -0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 -0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04265 0.00000 0.00000 0.00000 0.00000 2.04266 R31 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 -0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 -0.00000 0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 -0.00000 0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A16 1.90727 -0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 -0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.91830 0.00000 0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 -0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A22 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A23 1.87128 0.00000 0.00000 0.00000 0.00000 1.87128 A24 1.91228 -0.00000 0.00000 -0.00000 -0.00000 1.91228 A25 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A26 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A27 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A28 1.91453 -0.00000 0.00000 -0.00000 -0.00000 1.91453 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A31 1.91048 -0.00000 0.00000 -0.00000 -0.00000 1.91048 A32 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A33 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A34 1.93110 0.00000 0.00000 -0.00000 -0.00000 1.93110 A35 1.92768 0.00000 0.00000 -0.00000 -0.00000 1.92768 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89307 -0.00000 0.00000 0.00000 0.00000 1.89307 A38 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A39 1.98143 0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A41 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A42 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24635 -0.00000 0.00000 -0.00000 -0.00000 2.24635 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08340 0.00000 0.00000 0.00000 0.00000 2.08340 A47 2.20931 -0.00000 0.00000 -0.00000 -0.00000 2.20931 A48 2.11640 -0.00000 0.00000 0.00000 0.00000 2.11640 A49 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A50 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A51 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10732 A52 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A53 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A54 2.08960 -0.00000 0.00000 -0.00000 -0.00000 2.08960 A55 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A56 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A57 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A58 2.09530 -0.00000 0.00000 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2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A78 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A79 2.12051 0.00000 0.00000 0.00000 0.00000 2.12051 A80 2.08078 -0.00000 0.00000 -0.00000 -0.00000 2.08078 A81 2.08417 -0.00000 0.00000 -0.00000 -0.00000 2.08417 A82 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 A83 2.14518 0.00000 0.00000 0.00000 0.00000 2.14518 A84 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 A85 3.14356 0.00000 0.00000 -0.00000 -0.00000 3.14356 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00003 D2 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D3 0.00790 -0.00000 0.00000 0.00000 0.00000 0.00790 D4 -3.10773 0.00000 0.00000 0.00000 0.00000 -3.10772 D5 1.24368 -0.00000 0.00000 0.00001 0.00001 1.24369 D6 -0.87013 0.00000 0.00000 0.00001 0.00001 -0.87012 D7 -2.97545 -0.00000 0.00000 0.00001 0.00001 -2.97544 D8 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D9 3.05715 0.00000 0.00000 0.00001 0.00001 3.05716 D10 -0.01219 -0.00000 0.00000 -0.00000 -0.00000 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0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D121 3.13145 0.00000 0.00000 -0.00000 -0.00000 3.13145 D122 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.450392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996029 7.975389 6.694664 2 9 0 -2.036654 10.788268 2.824819 3 9 0 2.442099 9.510214 0.036109 4 8 0 1.048097 8.396554 4.482561 5 7 0 1.087728 11.140184 5.107578 6 7 0 2.084953 10.850300 5.968429 7 7 0 2.744808 12.432065 4.489425 8 7 0 -0.526543 7.362005 6.472478 9 7 0 3.815073 4.284315 11.924573 10 6 0 3.051659 11.652187 5.558107 11 6 0 1.500513 12.074899 4.231076 12 6 0 -0.147770 10.400168 5.136147 13 6 0 -0.088376 9.166230 4.192636 14 6 0 -1.387534 8.313680 4.363319 15 6 0 -1.368852 7.090652 3.439340 16 6 0 -1.516089 7.867550 5.791407 17 6 0 -2.201055 7.295145 8.054648 18 6 0 -0.886211 7.038913 7.760700 19 6 0 3.019051 4.755508 11.219826 20 6 0 0.114872 6.460424 8.663598 21 6 0 -0.087484 6.430248 10.051252 22 6 0 0.859758 5.869574 10.893229 23 6 0 2.038449 5.333122 10.354617 24 6 0 2.256414 5.367065 8.970444 25 6 0 1.300031 5.926915 8.136886 26 6 0 0.049269 9.649099 2.757730 27 6 0 1.190363 9.339218 2.018295 28 6 0 1.331661 9.823193 0.725405 29 6 0 0.368001 10.619991 0.122751 30 6 0 -0.775742 10.936117 0.850174 31 6 0 -0.914292 10.450018 2.141072 32 1 0 4.012258 11.679229 6.053998 33 1 0 0.868768 12.458166 3.442388 34 1 0 0.877238 7.968551 5.343918 35 1 0 -2.246350 8.943780 4.116340 36 1 0 -2.738763 7.101303 8.972089 37 1 0 -0.984104 6.866210 10.480963 38 1 0 0.700718 5.851264 11.966541 39 1 0 3.170884 4.952724 8.558346 40 1 0 1.460647 5.949601 7.064369 41 1 0 1.965623 8.728230 2.463820 42 1 0 0.514322 10.982060 -0.889162 43 1 0 -1.561646 11.555041 0.430087 44 1 0 -0.969833 11.060776 4.857022 45 1 0 -0.293869 10.073090 6.167016 46 1 0 -0.484263 6.483147 3.642702 47 1 0 -2.260342 6.477192 3.593928 48 1 0 -1.340809 7.403442 2.392298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879384 0.000000 3 F 8.732999 5.428586 0.000000 4 O 4.628794 4.240766 4.791076 0.000000 5 N 5.404799 3.885434 5.496446 2.814201 0.000000 6 N 5.882934 5.183991 6.092274 3.050204 1.348908 7 N 7.594883 5.323097 5.334873 4.377697 2.190201 8 N 2.554206 5.227345 7.406381 2.740356 4.329372 9 N 9.347036 12.623376 13.058739 8.941488 10.045535 10 C 7.168342 5.840218 5.954164 3.971172 2.078977 11 C 6.564613 4.018025 5.006190 3.714587 1.346232 12 C 4.052297 3.010106 5.788767 2.423168 1.440450 13 C 4.016552 2.880576 4.878355 1.402865 2.473223 14 C 2.852520 2.985284 5.901061 2.439956 3.830139 15 C 3.745344 3.807356 5.653283 2.938593 5.021605 16 C 1.737160 4.195501 7.175587 2.927110 4.237644 17 C 1.715888 6.291267 9.526929 4.952767 5.855395 18 C 2.542588 6.304293 8.766657 4.041155 5.268389 19 C 8.186936 11.507845 12.166168 7.907757 9.047303 20 C 3.981146 7.579620 9.441968 4.701125 5.957506 21 C 4.702529 8.661001 10.779057 6.013836 6.928531 22 C 6.076964 9.883420 11.560065 6.893313 7.829755 23 C 6.761863 10.151992 11.139239 6.696750 7.883988 24 C 6.290523 9.251409 9.850000 5.547876 7.043896 25 C 4.973167 7.936263 8.931234 4.417769 6.033238 26 C 5.251152 2.377663 3.626588 2.354054 2.970441 27 C 6.422954 3.628204 2.350562 2.642245 3.577384 28 C 7.601008 4.084660 1.343934 4.028886 4.582292 29 C 7.842236 3.621030 2.353931 4.941068 5.063310 30 C 6.917633 2.347548 3.612534 4.792704 4.651844 31 C 5.585036 1.357063 4.071788 3.681068 3.644801 32 H 7.952670 6.914531 6.586730 4.693785 3.120762 33 H 6.753462 3.407554 4.771638 4.196524 2.134919 34 H 4.102044 4.773618 5.744419 0.976891 3.187385 35 H 2.854392 2.261446 6.241049 3.359607 4.113736 36 H 2.452932 7.202471 10.606409 6.014470 6.774145 37 H 4.428790 8.666426 11.305954 6.515568 7.171654 38 H 6.780157 10.744221 12.599823 7.912594 8.669939 39 H 7.116223 9.697698 9.691768 5.742666 7.384578 40 H 4.909426 7.322404 7.939625 3.580993 5.559699 41 H 6.563901 4.515783 2.594669 2.242137 3.684790 42 H 8.881275 4.509844 2.595915 5.985412 6.026166 43 H 7.356377 2.558967 4.512927 5.762755 5.391680 44 H 4.123350 2.311323 6.106285 3.363085 2.074281 45 H 3.461276 3.836542 6.737237 2.729292 2.042036 46 H 4.224953 4.648969 5.543846 2.591257 5.128841 47 H 3.521420 4.384854 6.631007 3.926753 5.936684 48 H 4.645130 3.482574 4.929554 3.326010 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386591 6.351358 0.000000 9 N 9.032227 11.082090 7.618867 0.000000 10 C 1.321327 1.358105 5.660853 9.767303 0.000000 11 C 2.204452 1.320068 5.598591 11.191081 2.084646 12 C 2.424946 3.593586 3.340612 9.959443 3.461495 13 C 3.273054 4.333669 2.940221 9.942477 4.231348 14 C 4.590096 5.835516 2.468916 10.023745 5.681511 15 C 5.697369 6.823164 3.159596 10.331882 6.696095 16 C 4.679277 6.378495 1.303317 8.881249 5.936516 17 C 5.946537 7.972473 2.304718 7.761135 7.266879 18 C 5.154292 7.278161 1.375960 6.857675 6.452947 19 C 8.099149 10.212886 6.473205 1.162902 8.923021 20 C 5.515085 7.746017 2.454642 5.390816 6.724818 21 C 6.397327 8.658961 3.724053 4.831594 7.570417 22 C 7.110724 9.361004 4.867465 3.508646 8.167408 23 C 7.048409 9.235497 5.076076 2.592518 7.997729 24 C 6.253588 8.380470 4.238451 3.511217 7.195777 25 C 5.436730 7.596600 2.857640 4.834267 6.518975 26 C 3.986913 4.243772 4.400195 11.269126 4.568240 27 C 4.322871 4.253056 5.166903 11.426963 4.620012 28 C 5.395525 4.792812 6.522209 12.738440 5.445973 29 C 6.096960 5.291566 7.192616 13.831345 6.149029 30 C 5.864083 5.279800 6.666835 13.710010 6.109533 31 C 4.878971 4.778314 5.333597 12.493986 5.371230 32 H 2.099750 2.149670 6.278078 9.443902 1.081383 33 H 3.231907 2.148603 6.090911 12.142489 3.144978 34 H 3.186388 4.913342 1.900565 8.093793 4.282891 35 H 5.081854 6.100736 3.318303 10.927944 6.122341 36 H 6.807730 8.864584 3.348124 7.720450 8.117561 37 H 6.756852 8.987884 4.064865 5.637578 7.964136 38 H 7.929932 10.168211 5.828657 3.486588 8.957994 39 H 6.532099 8.525151 4.881233 3.491881 7.341556 40 H 5.060404 7.092372 2.508813 5.651379 6.108979 41 H 4.098744 4.292855 4.913939 10.614834 4.393588 42 H 7.036390 6.000565 8.269337 14.830595 6.960921 43 H 6.668401 5.982720 7.427212 14.625176 6.898450 44 H 3.257490 3.976696 4.060433 10.897983 4.124764 45 H 2.510435 4.196741 2.738143 9.140174 3.749250 46 H 5.575114 6.821544 2.963412 9.586894 6.549083 47 H 6.606355 7.830323 3.474911 10.541301 7.671762 48 H 6.033688 6.810085 4.160843 11.277249 6.882438 11 12 13 14 15 11 C 0.000000 12 C 2.518078 0.000000 13 C 3.314574 1.554458 0.000000 14 C 4.743951 2.547098 1.563261 0.000000 15 C 5.805414 3.914472 2.552470 1.532933 0.000000 16 C 5.407062 2.952256 2.506193 1.501664 2.481425 17 C 7.153137 4.730200 4.783253 3.914734 4.694193 18 C 6.596655 4.328003 4.230024 3.663135 4.348537 19 C 10.233381 8.882686 8.859570 8.893271 9.232690 20 C 7.286260 5.294665 5.229933 4.917741 5.467312 21 C 8.261857 6.318399 6.465987 6.131071 6.767232 22 C 9.126934 7.394957 7.527605 7.325551 7.875163 23 C 9.123524 7.595192 7.562150 7.517761 7.906938 24 C 8.247911 6.768608 6.539048 6.571643 6.834209 25 C 7.286512 5.577684 5.289418 5.211474 5.526677 26 C 3.187690 2.501958 1.520218 2.534889 3.003550 27 C 3.532215 3.554886 2.528410 3.632687 3.691206 28 C 4.169942 4.687884 3.803918 4.786132 4.703721 29 C 4.503074 5.044649 4.345764 5.136476 5.145158 30 C 4.231863 4.364763 3.844090 4.426472 4.673667 31 C 3.583245 3.092008 2.557180 3.118699 3.630078 32 H 3.128652 4.447953 5.157036 6.583545 7.539749 33 H 1.080752 2.852635 3.509393 4.807887 5.815252 34 H 4.299882 2.646993 1.921535 2.491963 3.072954 35 H 4.884267 2.750474 2.170751 1.093430 2.159263 36 H 8.073743 5.684206 5.842229 4.953427 5.699831 37 H 8.506754 6.461840 6.755404 6.299484 7.055697 38 H 9.960459 8.250258 8.487949 8.260344 8.861849 39 H 8.499458 7.238754 6.887367 7.047939 7.168274 40 H 6.748957 5.110048 4.581815 4.582213 4.738027 41 H 3.813098 3.795147 2.720213 3.876030 3.840836 42 H 5.327636 6.089442 5.430023 6.190788 6.117624 43 H 4.908624 5.047749 4.694009 5.099710 5.387350 44 H 2.742784 1.090917 2.192641 2.822189 4.234492 45 H 3.312841 1.091337 2.182383 2.746807 4.182193 46 H 5.962651 4.205551 2.767325 2.164726 1.092207 47 H 6.773797 4.714991 3.508108 2.174040 1.093154 48 H 5.768599 4.234668 2.813757 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371450 0.000000 19 C 7.727874 6.611931 5.694784 0.000000 20 C 3.590197 2.535961 1.466984 4.227919 0.000000 21 C 4.717312 3.033424 2.501013 3.717644 1.402656 22 C 5.972030 4.411165 3.772068 2.451603 2.423884 23 C 6.315136 5.206994 4.265180 1.429618 2.798303 24 C 5.530866 4.942186 3.759607 2.452619 2.424002 25 C 4.147031 3.759844 2.481473 3.719106 1.402377 26 C 3.850644 6.217909 5.719957 10.216355 6.712021 27 C 4.871044 7.219246 6.525242 10.441392 7.321488 28 C 6.131769 8.519912 7.884576 11.775466 8.706531 29 C 6.577187 8.976059 8.528508 12.828302 9.503270 30 C 5.863447 8.197112 7.934468 12.654252 9.048459 31 C 4.511791 6.824908 6.573938 11.415885 7.714881 32 H 6.720154 7.863081 6.959911 8.695410 7.016804 33 H 5.681478 7.573212 7.148152 11.155412 7.987635 34 H 2.436896 4.156612 3.132861 7.031167 3.725040 35 H 2.120708 4.269697 4.331265 9.783946 5.693855 36 H 3.492678 1.080926 2.214341 6.611165 2.940940 37 H 4.824689 2.748083 2.727497 4.585437 2.162228 38 H 6.863812 5.080157 4.649511 2.670755 3.409359 39 H 6.174129 5.882038 4.631246 2.673093 3.409317 40 H 3.762967 4.024824 2.679407 4.595901 2.151647 41 H 4.892435 7.118448 6.248495 9.672636 6.856054 42 H 7.645439 10.047803 9.608851 13.844537 10.576387 43 H 6.507182 8.757253 8.636522 13.551196 9.826318 44 H 3.371671 5.091237 4.961222 9.805758 6.068760 45 H 2.549375 3.862317 3.478064 8.048790 4.410368 46 H 2.756478 4.803331 4.174728 8.524715 5.056568 47 H 2.704797 4.535481 4.423320 9.433479 5.598525 48 H 3.435122 5.728347 5.399934 10.195352 6.506727 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417301 2.791873 2.411676 1.386693 0.000000 26 C 7.973404 9.007111 8.960870 7.861623 6.659908 27 C 8.638484 9.534788 9.287751 8.077552 7.006639 28 C 10.024843 10.919635 10.648099 9.417691 8.373292 29 C 10.785943 11.781829 11.637546 10.461406 9.333810 30 C 10.268223 11.366955 11.386293 10.302772 9.082792 31 C 8.911404 10.036333 10.117492 9.084609 7.830165 32 H 7.767736 8.191978 7.916079 7.171614 6.692063 33 H 8.995961 9.946088 9.995665 9.097730 8.054908 34 H 5.045400 5.933031 5.779360 4.671354 3.485355 35 H 6.797185 8.063800 8.385252 7.525297 6.151673 36 H 2.940101 4.261137 5.278220 5.287662 4.288195 37 H 1.085653 2.136136 3.391482 3.876862 3.405033 38 H 2.150538 1.085186 2.157845 3.410460 3.877004 39 H 3.876700 3.410805 2.157243 1.085246 2.150991 40 H 3.398412 3.876550 3.397003 2.146093 1.084714 41 H 8.189329 8.969380 8.590503 7.329267 6.361922 42 H 11.864814 12.848407 12.675015 11.479324 10.375035 43 H 11.000158 12.151751 12.254356 11.216342 9.962919 44 H 7.014297 8.168952 8.489955 7.729635 6.501255 45 H 5.329182 6.429424 6.741143 6.042336 4.859185 46 H 6.421040 7.399527 7.261986 6.094406 4.867319 47 H 6.813264 7.961408 8.092924 7.109177 5.798063 48 H 7.821606 8.914094 8.894051 7.769096 6.492647 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397245 1.386328 32 H 5.540044 5.452122 6.246949 7.041469 7.110341 33 H 3.005194 3.443733 3.813049 3.827486 3.426458 34 H 3.193453 3.610615 4.997685 5.877929 5.633163 35 H 2.759197 4.045883 5.007391 5.058979 4.098773 36 H 7.272045 8.294669 9.590871 10.017182 9.193734 37 H 8.274096 9.080794 10.453584 11.100073 10.457517 38 H 9.982492 10.553349 11.938905 12.772112 12.312972 39 H 8.089967 8.120102 9.405273 10.541980 10.525814 40 H 5.850249 6.084852 7.429927 8.437564 8.275446 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166026 43 H 3.412563 3.873736 3.384928 2.166175 1.084981 44 H 2.727348 3.960881 4.888633 4.939374 4.013482 45 H 3.452643 4.466923 5.684709 6.104942 5.407941 46 H 3.330327 3.687846 4.792087 5.498171 5.264230 47 H 4.011799 4.751966 5.685651 6.009995 5.441897 48 H 2.666240 3.208418 3.971879 4.291511 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410370 0.000000 33 H 2.984189 4.160383 0.000000 34 H 4.430066 4.909347 4.875709 0.000000 35 H 2.818656 7.099815 4.744374 3.494971 0.000000 36 H 7.823387 8.663079 8.502226 5.195306 5.216846 37 H 9.077574 8.229630 9.178489 5.573956 6.813075 38 H 10.967983 8.938100 10.786130 6.955085 8.937255 39 H 9.385644 7.226723 9.370402 4.968759 8.062652 40 H 7.080463 6.352968 7.471981 2.715967 5.603375 41 H 3.370850 5.078040 4.009128 3.171223 4.529680 42 H 3.392097 7.805707 4.589863 6.932837 6.068851 43 H 2.137197 7.919104 3.974481 6.554144 4.569022 44 H 2.784330 5.161052 2.708199 3.634638 2.580655 45 H 4.090871 4.597302 3.803145 2.545205 3.048409 46 H 4.263319 7.282328 6.129573 2.637090 3.063331 47 H 4.439144 8.512265 6.751767 3.889862 2.521343 48 H 3.086529 7.768251 5.615617 3.735123 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326113 0.000000 38 H 4.728570 2.464890 0.000000 39 H 6.301706 4.962036 4.304055 0.000000 40 H 4.754036 4.300011 4.961699 2.480048 0.000000 41 H 8.193638 8.743146 10.008928 7.269825 5.398225 42 H 11.085445 12.184631 13.843009 11.518056 9.459377 43 H 9.705007 11.105800 13.066795 11.491563 9.196136 44 H 5.978320 7.015932 8.970787 8.255521 6.074844 45 H 4.762085 5.419469 7.242065 6.628809 4.570200 46 H 5.819558 6.867197 8.431475 6.313941 3.971795 47 H 5.435349 7.015082 8.902827 7.514497 5.115474 48 H 6.733440 8.114331 9.911772 8.023811 5.638268 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525544 0.000000 44 H 4.448043 5.935279 4.493583 0.000000 45 H 4.541763 7.160240 6.059355 1.774411 0.000000 46 H 3.525918 6.463371 6.099652 4.760781 4.392733 47 H 4.919664 6.934745 6.023505 4.926466 4.839244 48 H 3.562678 5.197691 4.597261 4.425898 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333914 0.0738605 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3306656299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2762876271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000002 0.000012 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2648 1724. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2249 263. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000179 -0.000003428 -0.000002164 2 9 -0.000000273 -0.000001551 -0.000001164 3 9 0.000002621 0.000003111 0.000001463 4 8 0.000000819 0.000000851 0.000000130 5 7 -0.000002009 0.000000705 0.000000954 6 7 -0.000002392 0.000001802 0.000001647 7 7 -0.000002583 0.000002523 0.000002258 8 7 0.000000348 -0.000001059 -0.000000819 9 7 -0.000000310 0.000001691 0.000001145 10 6 -0.000003010 0.000002069 0.000002549 11 6 -0.000002636 0.000001328 0.000001916 12 6 -0.000001550 -0.000000746 0.000000034 13 6 0.000000401 0.000000426 -0.000000134 14 6 0.000000532 -0.000001955 -0.000001005 15 6 0.000002669 -0.000000847 -0.000001201 16 6 0.000000416 -0.000001483 -0.000001396 17 6 -0.000000644 -0.000002746 -0.000002042 18 6 -0.000000136 -0.000001694 -0.000000899 19 6 -0.000000324 0.000001222 0.000000793 20 6 -0.000000047 -0.000000977 -0.000000667 21 6 -0.000000994 -0.000001438 -0.000000730 22 6 -0.000000724 -0.000000926 -0.000000371 23 6 -0.000000250 0.000000417 0.000000339 24 6 0.000000703 0.000000909 0.000000835 25 6 0.000000571 0.000000310 0.000000024 26 6 0.000000640 0.000000205 0.000000181 27 6 0.000001593 0.000001547 0.000000625 28 6 0.000001625 0.000002014 0.000001161 29 6 0.000001566 0.000001226 0.000000426 30 6 0.000000774 0.000000048 -0.000000150 31 6 0.000000062 -0.000000262 -0.000000150 32 1 -0.000003183 0.000003228 0.000002970 33 1 -0.000002326 0.000000995 0.000001148 34 1 0.000000525 0.000000557 0.000000295 35 1 0.000000477 -0.000001941 -0.000001528 36 1 -0.000000937 -0.000003572 -0.000002287 37 1 -0.000001699 -0.000002375 -0.000001206 38 1 -0.000001733 -0.000001162 -0.000000433 39 1 0.000001227 0.000001908 0.000000941 40 1 0.000001360 0.000000656 0.000000104 41 1 0.000001683 0.000002121 0.000001086 42 1 0.000001744 0.000001618 0.000000700 43 1 0.000000440 -0.000000556 -0.000000544 44 1 -0.000001919 -0.000000994 -0.000000271 45 1 -0.000001817 -0.000000647 -0.000000039 46 1 0.000002955 -0.000000325 -0.000001012 47 1 0.000002999 -0.000001965 -0.000002143 48 1 0.000002925 -0.000000837 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000088 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= -5.00D-12 DEPred=-1.45D-11 R= 3.45D-01 Trust test= 3.45D-01 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00327 0.00395 0.00400 0.00844 Eigenvalues --- 0.00989 0.01198 0.01417 0.01635 0.01667 Eigenvalues --- 0.01808 0.01882 0.02035 0.02063 0.02117 Eigenvalues --- 0.02125 0.02141 0.02170 0.02182 0.02187 Eigenvalues --- 0.02189 0.02199 0.02213 0.02217 0.02222 Eigenvalues --- 0.02226 0.02242 0.02248 0.02295 0.02445 Eigenvalues --- 0.02496 0.02516 0.03098 0.03375 0.04149 Eigenvalues --- 0.04554 0.04860 0.04936 0.05443 0.05508 Eigenvalues --- 0.05636 0.05760 0.05902 0.06199 0.06979 Eigenvalues --- 0.07352 0.08294 0.08671 0.09338 0.12552 Eigenvalues --- 0.14727 0.15224 0.15539 0.15895 0.15984 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16024 0.16056 0.16189 0.16392 0.18369 Eigenvalues --- 0.19073 0.19932 0.21291 0.21995 0.22155 Eigenvalues --- 0.22735 0.23007 0.23188 0.23515 0.23741 Eigenvalues --- 0.24125 0.24723 0.24885 0.24938 0.24999 Eigenvalues --- 0.25070 0.25133 0.25732 0.25906 0.26443 Eigenvalues --- 0.26731 0.27540 0.29211 0.30518 0.30532 Eigenvalues --- 0.30870 0.33123 0.33899 0.34430 0.34494 Eigenvalues --- 0.34581 0.34630 0.34713 0.35006 0.35295 Eigenvalues --- 0.35360 0.35390 0.35399 0.35432 0.35457 Eigenvalues --- 0.35654 0.35900 0.35930 0.36215 0.36949 Eigenvalues --- 0.39964 0.41101 0.41199 0.42327 0.42414 Eigenvalues --- 0.42979 0.43630 0.45377 0.46072 0.46438 Eigenvalues --- 0.46492 0.46879 0.47104 0.47245 0.47469 Eigenvalues --- 0.47589 0.47876 0.48479 0.49801 0.50664 Eigenvalues --- 0.51918 0.52752 0.54038 0.55794 0.59008 Eigenvalues --- 0.63963 0.66936 1.26224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.16875298D-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= 2.61619644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 -0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 0.00000 0.00000 0.00000 0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.047242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996045 7.975356 6.694655 2 9 0 -2.036652 10.788284 2.824825 3 9 0 2.442084 9.510203 0.036101 4 8 0 1.048087 8.396540 4.482549 5 7 0 1.087749 11.140166 5.107578 6 7 0 2.084974 10.850261 5.968421 7 7 0 2.744845 12.432025 4.489423 8 7 0 -0.526547 7.362015 6.472482 9 7 0 3.815092 4.284374 11.924587 10 6 0 3.051690 11.652135 5.558098 11 6 0 1.500543 12.074880 4.231080 12 6 0 -0.147759 10.400164 5.136147 13 6 0 -0.088381 9.166228 4.192634 14 6 0 -1.387544 8.313688 4.363322 15 6 0 -1.368879 7.090664 3.439337 16 6 0 -1.516096 7.867551 5.791409 17 6 0 -2.201070 7.295113 8.054638 18 6 0 -0.886219 7.038905 7.760699 19 6 0 3.019065 4.755554 11.219838 20 6 0 0.114868 6.460427 8.663599 21 6 0 -0.087517 6.430196 10.051249 22 6 0 0.859731 5.869534 10.893227 23 6 0 2.038457 5.333152 10.354625 24 6 0 2.256450 5.367150 8.970459 25 6 0 1.300062 5.926984 8.136897 26 6 0 0.049262 9.649099 2.757728 27 6 0 1.190352 9.339212 2.018289 28 6 0 1.331650 9.823189 0.725401 29 6 0 0.367995 10.619996 0.122751 30 6 0 -0.775744 10.936130 0.850178 31 6 0 -0.914295 10.450028 2.141075 32 1 0 4.012293 11.679159 6.053983 33 1 0 0.868798 12.458162 3.442398 34 1 0 0.877233 7.968548 5.343912 35 1 0 -2.246357 8.943796 4.116352 36 1 0 -2.738783 7.101257 8.972073 37 1 0 -0.984166 6.866102 10.480955 38 1 0 0.700666 5.851182 11.966536 39 1 0 3.170947 4.952863 8.558366 40 1 0 1.460701 5.949711 7.064385 41 1 0 1.965608 8.728215 2.463810 42 1 0 0.514317 10.982067 -0.889161 43 1 0 -1.561644 11.555061 0.430095 44 1 0 -0.969813 11.060783 4.857024 45 1 0 -0.293861 10.073087 6.167016 46 1 0 -0.484292 6.483152 3.642689 47 1 0 -2.260372 6.477209 3.593928 48 1 0 -1.340842 7.403459 2.392296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879404 0.000000 3 F 8.733004 5.428586 0.000000 4 O 4.628803 4.240767 4.791072 0.000000 5 N 5.404832 3.885442 5.496443 2.814199 0.000000 6 N 5.882963 5.183998 6.092267 3.050196 1.348908 7 N 7.594917 5.323108 5.334865 4.377690 2.190201 8 N 2.554206 5.227345 7.406382 2.740356 4.329358 9 N 9.347038 12.623368 13.058734 8.941485 10.045491 10 C 7.168372 5.840226 5.954154 3.971162 2.078977 11 C 6.564648 4.018038 5.006188 3.714584 1.346232 12 C 4.052330 3.010110 5.788764 2.423169 1.440451 13 C 4.016566 2.880577 4.878354 1.402865 2.473223 14 C 2.852518 2.985287 5.901063 2.439955 3.830140 15 C 3.745324 3.807354 5.653284 2.938593 5.021604 16 C 1.737161 4.195507 7.175588 2.927111 4.237646 17 C 1.715887 6.291281 9.526933 4.952776 5.855418 18 C 2.542588 6.304300 8.766661 4.041161 5.268391 19 C 8.186938 11.507838 12.166165 7.907755 9.047263 20 C 3.981147 7.579622 9.441970 4.701129 5.957495 21 C 4.702529 8.661020 10.779078 6.013861 6.928560 22 C 6.076964 9.883433 11.560083 6.893333 7.829769 23 C 6.761866 10.151988 11.139237 6.696750 7.883955 24 C 6.290527 9.251391 9.849980 5.547853 7.043821 25 C 4.973170 7.936246 8.931213 4.417743 6.033167 26 C 5.251163 2.377663 3.626588 2.354052 2.970442 27 C 6.422961 3.628204 2.350562 2.642242 3.577383 28 C 7.601015 4.084660 1.343934 4.028883 4.582291 29 C 7.842246 3.621030 2.353931 4.941065 5.063312 30 C 6.917647 2.347548 3.612534 4.792702 4.651848 31 C 5.585050 1.357062 4.071789 3.681067 3.644806 32 H 7.952699 6.914539 6.586716 4.693773 3.120762 33 H 6.753498 3.407569 4.771640 4.196526 2.134919 34 H 4.102053 4.773619 5.744416 0.976890 3.187371 35 H 2.854392 2.261450 6.241054 3.359606 4.113738 36 H 2.452930 7.202487 10.606414 6.014480 6.774175 37 H 4.428789 8.666462 11.305992 6.515610 7.171725 38 H 6.780156 10.744243 12.599851 7.912624 8.669976 39 H 7.116226 9.697666 9.691729 5.742625 7.384468 40 H 4.909432 7.322372 7.939584 3.580936 5.559587 41 H 6.563905 4.515783 2.594669 2.242133 3.684786 42 H 8.881285 4.509843 2.595916 5.985409 6.026167 43 H 7.356393 2.558967 4.512927 5.762754 5.391685 44 H 4.123392 2.311327 6.106279 3.363085 2.074281 45 H 3.461311 3.836544 6.737236 2.729297 2.042036 46 H 4.224935 4.648966 5.543843 2.591256 5.128839 47 H 3.521387 4.384854 6.631009 3.926752 5.936684 48 H 4.645111 3.482568 4.929560 3.326011 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386568 6.351340 0.000000 9 N 9.032170 11.082026 7.618868 0.000000 10 C 1.321327 1.358105 5.660831 9.767234 0.000000 11 C 2.204452 1.320069 5.598578 11.191031 2.084646 12 C 2.424946 3.593587 3.340602 9.959417 3.461495 13 C 3.273051 4.333668 2.940219 9.942470 4.231344 14 C 4.590091 5.835515 2.468918 10.023748 5.681507 15 C 5.697363 6.823162 3.159608 10.331906 6.696088 16 C 4.679274 6.378495 1.303317 8.881249 5.936512 17 C 5.946559 7.972496 2.304717 7.761138 7.266900 18 C 5.154288 7.278160 1.375960 6.857676 6.452943 19 C 8.099096 10.212829 6.473205 1.162902 8.922958 20 C 5.515066 7.745999 2.454642 5.390816 6.724797 21 C 6.397357 8.658991 3.724057 4.831594 7.570447 22 C 7.110737 9.361017 4.867469 3.508646 8.167420 23 C 7.048364 9.235452 5.076077 2.592518 7.997678 24 C 6.253490 8.380374 4.238448 3.511217 7.195668 25 C 5.436638 7.596513 2.857637 4.834268 6.518877 26 C 3.986912 4.243773 4.400194 11.269119 4.568238 27 C 4.322865 4.253051 5.166903 11.426958 4.620004 28 C 5.395520 4.792808 6.522210 12.738435 5.445966 29 C 6.096959 5.291567 7.192617 13.831339 6.149027 30 C 5.864085 5.279806 6.666836 13.710002 6.109536 31 C 4.878974 4.778321 5.333598 12.493979 5.371233 32 H 2.099750 2.149669 6.278053 9.443820 1.081383 33 H 3.231907 2.148604 6.090904 12.142446 3.144978 34 H 3.186366 4.913324 1.900566 8.093790 4.282867 35 H 5.081851 6.100740 3.318302 10.927942 6.122340 36 H 6.807759 8.864615 3.348124 7.720456 8.117591 37 H 6.756931 8.987963 4.064874 5.637577 7.964218 38 H 7.929974 10.168253 5.828661 3.486588 8.958038 39 H 6.531957 8.525006 4.881228 3.491882 7.341395 40 H 5.060262 7.092238 2.508806 5.651378 6.108828 41 H 4.098735 4.292845 4.913939 10.614830 4.393575 42 H 7.036389 6.000566 8.269339 14.830588 6.960920 43 H 6.668405 5.982730 7.427214 14.625168 6.898456 44 H 3.257491 3.976697 4.060428 10.897958 4.124765 45 H 2.510437 4.196741 2.738131 9.140148 3.749251 46 H 5.575106 6.821537 2.963430 9.586926 6.549072 47 H 6.606349 7.830322 3.474925 10.541331 7.671755 48 H 6.033684 6.810085 4.160855 11.277274 6.882434 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314576 1.554458 0.000000 14 C 4.743954 2.547098 1.563261 0.000000 15 C 5.805415 3.914472 2.552469 1.532933 0.000000 16 C 5.407065 2.952261 2.506195 1.501664 2.481424 17 C 7.153161 4.730224 4.783263 3.914733 4.694182 18 C 6.596658 4.328009 4.230029 3.663137 4.348541 19 C 10.233337 8.882662 8.859563 8.893274 9.232712 20 C 7.286248 5.294660 5.229934 4.917744 5.467323 21 C 8.261886 6.318426 6.466007 6.131079 6.767236 22 C 9.126947 7.394972 7.527620 7.325558 7.875172 23 C 9.123489 7.595173 7.562146 7.517765 7.906958 24 C 8.247833 6.768559 6.539024 6.571643 6.834238 25 C 7.286441 5.577636 5.289394 5.211472 5.526704 26 C 3.187694 2.501958 1.520218 2.534890 3.003549 27 C 3.532215 3.554884 2.528409 3.632689 3.691206 28 C 4.169943 4.687881 3.803917 4.786134 4.703722 29 C 4.503079 5.044648 4.345764 5.136480 5.145159 30 C 4.231871 4.364763 3.844090 4.426475 4.673667 31 C 3.583253 3.092010 2.557180 3.118701 3.630077 32 H 3.128651 4.447953 5.157031 6.583538 7.539739 33 H 1.080752 2.852635 3.509397 4.807894 5.815259 34 H 4.299870 2.646986 1.921534 2.491966 3.072963 35 H 4.884272 2.750474 2.170751 1.093431 2.159263 36 H 8.073774 5.684234 5.842241 4.953425 5.699818 37 H 8.506827 6.461900 6.755443 6.299497 7.055694 38 H 9.960497 8.250289 8.487973 8.260352 8.861854 39 H 8.499341 7.238680 6.887328 7.047935 7.168310 40 H 6.748845 5.109968 4.581768 4.582208 4.738066 41 H 3.813095 3.795144 2.720212 3.876030 3.840837 42 H 5.327640 6.089441 5.430023 6.190791 6.117625 43 H 4.908634 5.047751 4.694009 5.099714 5.387350 44 H 2.742783 1.090917 2.192641 2.822193 4.234494 45 H 3.312840 1.091337 2.182384 2.746805 4.182193 46 H 5.962650 4.205551 2.767324 2.164726 1.092207 47 H 6.773800 4.714992 3.508108 2.174040 1.093154 48 H 5.768602 4.234667 2.813757 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611933 5.694785 0.000000 20 C 3.590198 2.535963 1.466984 4.227920 0.000000 21 C 4.717315 3.033421 2.501014 3.717644 1.402656 22 C 5.972033 4.411164 3.772068 2.451602 2.423884 23 C 6.315137 5.206997 4.265181 1.429617 2.798305 24 C 5.530865 4.942192 3.759608 2.452619 2.424003 25 C 4.147029 3.759849 2.481474 3.719106 1.402377 26 C 3.850646 6.217918 5.719962 10.216350 6.712023 27 C 4.871044 7.219252 6.525246 10.441389 7.321490 28 C 6.131770 8.519918 7.884580 11.775462 8.706533 29 C 6.577191 8.976067 8.528513 12.828297 9.503273 30 C 5.863451 8.197122 7.934474 12.654246 9.048462 31 C 4.511795 6.824919 6.573943 11.415879 7.714883 32 H 6.720148 7.863102 6.959904 8.695336 7.016779 33 H 5.681485 7.573237 7.148157 11.155375 7.987627 34 H 2.436899 4.156622 3.132868 7.031165 3.725044 35 H 2.120708 4.269696 4.331265 9.783944 5.693853 36 H 3.492678 1.080926 2.214341 6.611171 2.940943 37 H 4.824697 2.748076 2.727498 4.585436 2.162228 38 H 6.863816 5.080153 4.649511 2.670755 3.409359 39 H 6.174126 5.882045 4.631246 2.673093 3.409317 40 H 3.762964 4.024833 2.679409 4.595900 2.151647 41 H 4.892434 7.118451 6.248498 9.672633 6.856055 42 H 7.645443 10.047811 9.608856 13.844532 10.576390 43 H 6.507188 8.757265 8.636529 13.551190 9.826321 44 H 3.371681 5.091267 4.961232 9.805736 6.068758 45 H 2.549378 3.862344 3.478070 8.048766 4.410363 46 H 2.756479 4.803322 4.174735 8.524746 5.056585 47 H 2.704795 4.535462 4.423322 9.433507 5.598537 48 H 3.435122 5.728337 5.399938 10.195375 6.506739 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973424 9.007126 8.960867 7.861602 6.659887 27 C 8.638504 9.534804 9.287749 8.077530 7.006617 28 C 10.024863 10.919651 10.648097 9.417670 8.373272 29 C 10.785963 11.781845 11.637543 10.461386 9.333791 30 C 10.268242 11.366970 11.386290 10.302752 9.082774 31 C 8.911424 10.036347 10.117488 9.084589 7.830146 32 H 7.767767 8.191989 7.916019 7.171491 6.691954 33 H 8.995989 9.946102 9.995636 9.097663 8.054849 34 H 5.045423 5.933049 5.779359 4.671333 3.485331 35 H 6.797189 8.063802 8.385251 7.525292 6.151668 36 H 2.940095 4.261135 5.278225 5.287673 4.288205 37 H 1.085653 2.136134 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157243 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189349 8.969398 8.590502 7.329245 6.361899 42 H 11.864835 12.848423 12.675013 11.479304 10.375017 43 H 11.000177 12.151766 12.254353 11.216323 9.962901 44 H 7.014325 8.168968 8.489939 7.729591 6.501214 45 H 5.329212 6.429440 6.741124 6.042285 4.859134 46 H 6.421049 7.399543 7.262014 6.094445 4.867355 47 H 6.813259 7.961412 8.092949 7.109219 5.798103 48 H 7.821612 8.914105 8.894071 7.769124 6.492672 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540041 5.452112 6.246940 7.041466 7.110343 33 H 3.005203 3.443738 3.813055 3.827494 3.426471 34 H 3.193452 3.610613 4.997683 5.877927 5.633163 35 H 2.759199 4.045886 5.007396 5.058986 4.098779 36 H 7.272055 8.294676 9.590878 10.017191 9.193745 37 H 8.274134 9.080832 10.453622 11.100111 10.457554 38 H 9.982517 10.553376 11.938932 12.772138 12.312997 39 H 8.089929 8.120063 9.405235 10.541943 10.525779 40 H 5.850207 6.084807 7.429886 8.437527 8.275411 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727345 3.960876 4.888628 4.939369 4.013479 45 H 3.452643 4.466922 5.684708 6.104941 5.407941 46 H 3.330324 3.687843 4.792083 5.498167 5.264226 47 H 4.011799 4.751968 5.685653 6.009998 5.441899 48 H 2.666239 3.208421 3.971882 4.291512 3.895797 31 32 33 34 35 31 C 0.000000 32 H 6.410373 0.000000 33 H 2.984202 4.160383 0.000000 34 H 4.430066 4.909322 4.875701 0.000000 35 H 2.818661 7.099812 4.744384 3.494972 0.000000 36 H 7.823399 8.663109 8.502257 5.195317 5.216844 37 H 9.077611 8.229716 9.178557 5.573994 6.813084 38 H 10.968007 8.938147 10.786166 6.955111 8.937259 39 H 9.385609 7.226539 9.370301 4.968722 8.062644 40 H 7.080427 6.352803 7.471885 2.715909 5.603367 41 H 3.370850 5.078025 4.009130 3.171221 4.529682 42 H 3.392097 7.805704 4.589871 6.932835 6.068857 43 H 2.137197 7.919109 3.974494 6.554143 4.569030 44 H 2.784329 5.161054 2.708196 3.634633 2.580658 45 H 4.090871 4.597304 3.803144 2.545201 3.048404 46 H 4.263315 7.282315 6.129577 2.637103 3.063331 47 H 4.439144 8.512255 6.751775 3.889872 2.521343 48 H 3.086526 7.768244 5.615625 3.735133 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326092 0.000000 38 H 4.728563 2.464888 0.000000 39 H 6.301719 4.962036 4.304054 0.000000 40 H 4.754051 4.300012 4.961698 2.480046 0.000000 41 H 8.193642 8.743183 10.008956 7.269783 5.398176 42 H 11.085454 12.184669 13.843036 11.518019 9.459341 43 H 9.705020 11.105837 13.066819 11.491529 9.196103 44 H 5.978355 7.015993 8.970820 8.255454 6.074776 45 H 4.762117 5.419534 7.242099 6.628736 4.570119 46 H 5.819546 6.867198 8.431485 6.313988 3.971846 47 H 5.435325 7.015061 8.902821 7.514553 5.115536 48 H 6.733427 8.114332 9.911780 8.023845 5.638301 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448038 5.935274 4.493582 0.000000 45 H 4.541763 7.160239 6.059355 1.774411 0.000000 46 H 3.525915 6.463368 6.099648 4.760782 4.392735 47 H 4.919665 6.934748 6.023508 4.926470 4.839244 48 H 3.562682 5.197693 4.597259 4.425897 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333912 0.0738607 0.0661334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307507264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763727548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000001 -0.000017 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2398 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2412 606. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 -0.000003276 -0.000002295 2 9 -0.000000294 -0.000001607 -0.000000961 3 9 0.000002529 0.000003148 0.000001527 4 8 0.000000704 0.000000866 0.000000435 5 7 -0.000002320 0.000000891 0.000000881 6 7 -0.000002216 0.000001396 0.000001823 7 7 -0.000003218 0.000002337 0.000002465 8 7 0.000000493 -0.000001076 -0.000000697 9 7 -0.000000263 0.000001669 0.000001201 10 6 -0.000002828 0.000002442 0.000002369 11 6 -0.000002141 0.000001437 0.000001451 12 6 -0.000001635 -0.000000560 0.000000069 13 6 0.000000497 0.000000074 -0.000000133 14 6 0.000000808 -0.000001512 -0.000001037 15 6 0.000002589 -0.000001016 -0.000001362 16 6 0.000000006 -0.000001607 -0.000001405 17 6 -0.000000550 -0.000002858 -0.000001886 18 6 -0.000000043 -0.000001663 -0.000001109 19 6 -0.000000151 0.000001061 0.000000916 20 6 -0.000000080 -0.000000947 -0.000000643 21 6 -0.000001013 -0.000001396 -0.000000793 22 6 -0.000000985 -0.000000754 -0.000000284 23 6 -0.000000240 0.000000442 0.000000309 24 6 0.000000562 0.000000949 0.000000438 25 6 0.000000618 0.000000239 0.000000049 26 6 0.000000583 0.000000423 -0.000000019 27 6 0.000001444 0.000001566 0.000000699 28 6 0.000001850 0.000001931 0.000000975 29 6 0.000001447 0.000001279 0.000000459 30 6 0.000000714 0.000000024 -0.000000082 31 6 0.000000329 -0.000000361 -0.000000263 32 1 -0.000003250 0.000003190 0.000003037 33 1 -0.000002255 0.000000881 0.000001275 34 1 0.000000573 0.000000500 0.000000279 35 1 0.000000474 -0.000001958 -0.000001562 36 1 -0.000000924 -0.000003596 -0.000002231 37 1 -0.000001680 -0.000002286 -0.000001209 38 1 -0.000001678 -0.000001138 -0.000000351 39 1 0.000001266 0.000001824 0.000000979 40 1 0.000001301 0.000000628 0.000000130 41 1 0.000001677 0.000002181 0.000001078 42 1 0.000001787 0.000001613 0.000000660 43 1 0.000000431 -0.000000566 -0.000000517 44 1 -0.000001919 -0.000001005 -0.000000259 45 1 -0.000001837 -0.000000729 0.000000024 46 1 0.000002970 -0.000000313 -0.000000998 47 1 0.000003028 -0.000001935 -0.000002118 48 1 0.000002944 -0.000000835 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003596 RMS 0.000001509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000061 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= -4.55D-11 DEPred=-3.05D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00268 0.00321 0.00366 0.00410 0.00839 Eigenvalues --- 0.01005 0.01200 0.01421 0.01615 0.01665 Eigenvalues --- 0.01805 0.01879 0.02030 0.02063 0.02120 Eigenvalues --- 0.02125 0.02146 0.02171 0.02180 0.02189 Eigenvalues --- 0.02191 0.02199 0.02213 0.02217 0.02224 Eigenvalues --- 0.02231 0.02242 0.02250 0.02296 0.02446 Eigenvalues --- 0.02496 0.02521 0.03113 0.03383 0.04192 Eigenvalues --- 0.04557 0.04864 0.05002 0.05446 0.05533 Eigenvalues --- 0.05647 0.05829 0.05923 0.06230 0.07083 Eigenvalues --- 0.07360 0.08290 0.08581 0.09327 0.12529 Eigenvalues --- 0.14563 0.15160 0.15573 0.15895 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16026 0.16055 0.16188 0.16381 0.18327 Eigenvalues --- 0.19104 0.19885 0.21381 0.21990 0.22126 Eigenvalues --- 0.22825 0.23025 0.23192 0.23515 0.23672 Eigenvalues --- 0.23993 0.24713 0.24902 0.24953 0.24998 Eigenvalues --- 0.25086 0.25178 0.25791 0.25924 0.26365 Eigenvalues --- 0.26855 0.27305 0.29215 0.30479 0.30557 Eigenvalues --- 0.30872 0.33104 0.33910 0.34431 0.34502 Eigenvalues --- 0.34572 0.34637 0.34720 0.35008 0.35297 Eigenvalues --- 0.35360 0.35391 0.35398 0.35431 0.35456 Eigenvalues --- 0.35656 0.35877 0.35930 0.36247 0.36922 Eigenvalues --- 0.39982 0.41033 0.41120 0.42325 0.42366 Eigenvalues --- 0.42954 0.43818 0.45377 0.46000 0.46492 Eigenvalues --- 0.46543 0.46882 0.47133 0.47247 0.47471 Eigenvalues --- 0.47681 0.47877 0.48513 0.49937 0.50672 Eigenvalues --- 0.52074 0.52748 0.54095 0.55775 0.59000 Eigenvalues --- 0.64020 0.67045 1.26198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.09704428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67777490D-03 Quartic linear search produced a step of -0.16106. Iteration 1 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 -0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 -0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 -0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 -0.00000 0.00000 0.00000 2.54907 R8 2.54401 0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 -0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 -0.00000 -0.00000 0.00000 0.00000 2.56645 R12 2.49457 -0.00000 -0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 -0.00000 -0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 -0.00000 -0.00000 -0.00000 -0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95414 0.00000 -0.00000 0.00000 0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 -0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 -0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 -0.00000 0.00000 0.00000 2.06576 R28 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 -0.00000 0.00000 0.00000 2.59167 R30 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R31 2.77220 -0.00000 -0.00000 -0.00000 -0.00000 2.77220 R32 2.70159 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 -0.00000 -0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.85554 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A5 2.25571 0.00000 -0.00000 0.00000 0.00000 2.25571 A6 1.78470 -0.00000 -0.00000 -0.00000 -0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 0.00000 -0.00000 0.00000 0.00000 1.96261 A9 2.01258 -0.00000 -0.00000 0.00000 0.00000 2.01258 A10 2.12078 -0.00000 -0.00000 0.00000 0.00000 2.12078 A11 2.14980 0.00000 0.00000 -0.00000 -0.00000 2.14980 A12 1.92779 0.00000 -0.00000 0.00000 0.00000 1.92779 A13 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A16 1.90727 -0.00000 0.00000 -0.00000 -0.00000 1.90727 A17 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A18 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A19 1.91830 0.00000 -0.00000 0.00000 0.00000 1.91830 A20 1.89895 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.13414 D82 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D83 0.00878 0.00000 0.00000 -0.00000 0.00000 0.00878 D84 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D85 0.00691 -0.00000 -0.00000 -0.00000 -0.00000 0.00691 D86 3.13803 -0.00000 -0.00000 -0.00000 -0.00000 3.13803 D87 -3.11351 -0.00000 0.00000 -0.00000 -0.00000 -3.11351 D88 0.01761 0.00000 0.00000 -0.00000 0.00000 0.01761 D89 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D90 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D91 0.00885 0.00000 0.00000 -0.00000 0.00000 0.00885 D92 -3.12929 0.00000 0.00000 -0.00000 0.00000 -3.12929 D93 3.13979 0.00000 -0.00000 0.00000 0.00000 3.13979 D94 0.00114 0.00000 -0.00000 0.00000 0.00000 0.00114 D95 -0.00526 0.00000 -0.00000 0.00000 0.00000 -0.00526 D96 3.13927 0.00000 -0.00000 0.00000 0.00000 3.13927 D97 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13426 0.00000 -0.00000 0.00000 0.00000 -3.13426 D99 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13848 D100 0.00437 0.00000 -0.00000 0.00000 0.00000 0.00437 D101 -3.10117 0.00000 -0.00000 0.00000 0.00000 -3.10117 D102 0.03027 0.00000 -0.00000 0.00000 0.00000 0.03027 D103 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D104 3.13168 -0.00000 -0.00000 -0.00000 -0.00000 3.13168 D105 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D106 3.09919 -0.00000 0.00000 -0.00000 -0.00000 3.09919 D107 -3.13154 -0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14039 -0.00000 -0.00000 0.00000 0.00000 3.14039 D110 0.00108 -0.00000 0.00000 0.00000 0.00000 0.00108 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D113 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D114 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13889 0.00000 -0.00000 -0.00000 -0.00000 3.13889 D117 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D118 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D119 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D120 0.00113 0.00000 -0.00000 0.00000 0.00000 0.00113 D121 3.13145 0.00000 -0.00000 -0.00000 -0.00000 3.13145 D122 0.00101 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D123 -0.00960 0.00000 -0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.772149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996043 7.975359 6.694656 2 9 0 -2.036654 10.788278 2.824825 3 9 0 2.442087 9.510210 0.036102 4 8 0 1.048088 8.396540 4.482549 5 7 0 1.087747 11.140165 5.107579 6 7 0 2.084969 10.850263 5.968426 7 7 0 2.744844 12.432024 4.489427 8 7 0 -0.526547 7.362014 6.472481 9 7 0 3.815092 4.284370 11.924585 10 6 0 3.051686 11.652136 5.558105 11 6 0 1.500543 12.074878 4.231080 12 6 0 -0.147761 10.400163 5.136145 13 6 0 -0.088380 9.166227 4.192633 14 6 0 -1.387544 8.313686 4.363321 15 6 0 -1.368879 7.090662 3.439336 16 6 0 -1.516096 7.867550 5.791408 17 6 0 -2.201068 7.295118 8.054639 18 6 0 -0.886218 7.038907 7.760699 19 6 0 3.019065 4.755552 11.219836 20 6 0 0.114869 6.460428 8.663599 21 6 0 -0.087512 6.430203 10.051249 22 6 0 0.859735 5.869541 10.893227 23 6 0 2.038457 5.333151 10.354624 24 6 0 2.256447 5.367143 8.970457 25 6 0 1.300059 5.926979 8.136895 26 6 0 0.049263 9.649098 2.757727 27 6 0 1.190354 9.339214 2.018289 28 6 0 1.331652 9.823192 0.725401 29 6 0 0.367995 10.619998 0.122751 30 6 0 -0.775745 10.936128 0.850178 31 6 0 -0.914295 10.450025 2.141074 32 1 0 4.012288 11.679162 6.053992 33 1 0 0.868801 12.458158 3.442396 34 1 0 0.877235 7.968549 5.343913 35 1 0 -2.246356 8.943795 4.116351 36 1 0 -2.738780 7.101265 8.972076 37 1 0 -0.984159 6.866114 10.480956 38 1 0 0.700673 5.851193 11.966536 39 1 0 3.170941 4.952849 8.558364 40 1 0 1.460696 5.949700 7.064383 41 1 0 1.965610 8.728219 2.463810 42 1 0 0.514317 10.982070 -0.889160 43 1 0 -1.561646 11.555058 0.430095 44 1 0 -0.969814 11.060782 4.857019 45 1 0 -0.293866 10.073087 6.167014 46 1 0 -0.484291 6.483151 3.642687 47 1 0 -2.260371 6.477206 3.593928 48 1 0 -1.340844 7.403457 2.392295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879399 0.000000 3 F 8.733005 5.428587 0.000000 4 O 4.628802 4.240766 4.791074 0.000000 5 N 5.404827 3.885443 5.496442 2.814199 0.000000 6 N 5.882956 5.183999 6.092269 3.050198 1.348909 7 N 7.594912 5.323112 5.334863 4.377689 2.190201 8 N 2.554206 5.227342 7.406384 2.740355 4.329356 9 N 9.347038 12.623366 13.058736 8.941484 10.045492 10 C 7.168366 5.840229 5.954156 3.971162 2.078977 11 C 6.564644 4.018042 5.006184 3.714583 1.346232 12 C 4.052325 3.010108 5.788763 2.423169 1.440451 13 C 4.016565 2.880576 4.878354 1.402865 2.473223 14 C 2.852518 2.985284 5.901065 2.439956 3.830140 15 C 3.745325 3.807349 5.653289 2.938594 5.021605 16 C 1.737160 4.195503 7.175590 2.927111 4.237644 17 C 1.715887 6.291276 9.526934 4.952774 5.855413 18 C 2.542588 6.304296 8.766662 4.041160 5.268387 19 C 8.186938 11.507836 12.166166 7.907754 9.047263 20 C 3.981147 7.579619 9.441971 4.701128 5.957492 21 C 4.702529 8.661015 10.779076 6.013858 6.928553 22 C 6.076965 9.883429 11.560082 6.893329 7.829763 23 C 6.761865 10.151986 11.139239 6.696748 7.883955 24 C 6.290526 9.251390 9.849983 5.547854 7.043825 25 C 4.973169 7.936244 8.931217 4.417744 6.033170 26 C 5.251161 2.377663 3.626588 2.354053 2.970443 27 C 6.422961 3.628204 2.350562 2.642243 3.577382 28 C 7.601015 4.084660 1.343934 4.028884 4.582290 29 C 7.842245 3.621030 2.353931 4.941066 5.063311 30 C 6.917644 2.347548 3.612534 4.792702 4.651848 31 C 5.585047 1.357062 4.071789 3.681067 3.644807 32 H 7.952692 6.914542 6.586721 4.693775 3.120762 33 H 6.753495 3.407574 4.771631 4.196523 2.134919 34 H 4.102052 4.773618 5.744419 0.976890 3.187368 35 H 2.854393 2.261445 6.241054 3.359606 4.113735 36 H 2.452930 7.202482 10.606415 6.014479 6.774168 37 H 4.428789 8.666456 11.305989 6.515605 7.171714 38 H 6.780156 10.744238 12.599849 7.912619 8.669968 39 H 7.116226 9.697667 9.691734 5.742627 7.384476 40 H 4.909432 7.322373 7.939590 3.580940 5.559595 41 H 6.563906 4.515783 2.594669 2.242134 3.684785 42 H 8.881284 4.509843 2.595916 5.985410 6.026167 43 H 7.356389 2.558968 4.512927 5.762754 5.391686 44 H 4.123390 2.311324 6.106274 3.363085 2.074280 45 H 3.461305 3.836540 6.737237 2.729299 2.042036 46 H 4.224938 4.648962 5.543846 2.591257 5.128839 47 H 3.521390 4.384850 6.631015 3.926753 5.936684 48 H 4.645112 3.482563 4.929566 3.326014 5.218602 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386566 6.351338 0.000000 9 N 9.032170 11.082024 7.618868 0.000000 10 C 1.321327 1.358105 5.660828 9.767232 0.000000 11 C 2.204452 1.320068 5.598577 11.191030 2.084646 12 C 2.424947 3.593587 3.340602 9.959419 3.461495 13 C 3.273052 4.333668 2.940218 9.942470 4.231344 14 C 4.590091 5.835516 2.468917 10.023747 5.681507 15 C 5.697364 6.823163 3.159609 10.331906 6.696090 16 C 4.679271 6.378493 1.303317 8.881250 5.936510 17 C 5.946550 7.972489 2.304717 7.761138 7.266892 18 C 5.154283 7.278155 1.375960 6.857676 6.452937 19 C 8.099095 10.212826 6.473205 1.162902 8.922955 20 C 5.515061 7.745994 2.454642 5.390816 6.724791 21 C 6.397347 8.658981 3.724057 4.831594 7.570436 22 C 7.110728 9.361008 4.867468 3.508646 8.167410 23 C 7.048362 9.235448 5.076077 2.592518 7.997674 24 C 6.253495 8.380376 4.238449 3.511217 7.195671 25 C 5.436641 7.596515 2.857637 4.834268 6.518879 26 C 3.986914 4.243774 4.400194 11.269119 4.568241 27 C 4.322868 4.253050 5.166904 11.426958 4.620006 28 C 5.395523 4.792807 6.522210 12.738435 5.445969 29 C 6.096961 5.291569 7.192617 13.831339 6.149030 30 C 5.864087 5.279809 6.666835 13.710002 6.109539 31 C 4.878976 4.778324 5.333596 12.493978 5.371236 32 H 2.099750 2.149669 6.278050 9.443817 1.081383 33 H 3.231907 2.148603 6.090903 12.142445 3.144978 34 H 3.186364 4.913321 1.900566 8.093789 4.282865 35 H 5.081849 6.100738 3.318302 10.927942 6.122338 36 H 6.807750 8.864607 3.348124 7.720456 8.117581 37 H 6.756916 8.987949 4.064873 5.637577 7.964202 38 H 7.929962 10.168241 5.828661 3.486588 8.958024 39 H 6.531967 8.525013 4.881229 3.491882 7.341404 40 H 5.060272 7.092246 2.508807 5.651377 6.108837 41 H 4.098738 4.292843 4.913940 10.614831 4.393576 42 H 7.036392 6.000568 8.269339 14.830588 6.960923 43 H 6.668407 5.982734 7.427212 14.625167 6.898460 44 H 3.257491 3.976696 4.060429 10.897962 4.124765 45 H 2.510438 4.196742 2.738132 9.140153 3.749251 46 H 5.575108 6.821537 2.963431 9.586927 6.549074 47 H 6.606349 7.830323 3.474925 10.541329 7.671756 48 H 6.033687 6.810087 4.160855 11.277275 6.882437 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743955 2.547098 1.563262 0.000000 15 C 5.805416 3.914471 2.552470 1.532933 0.000000 16 C 5.407064 2.952259 2.506195 1.501664 2.481425 17 C 7.153156 4.730220 4.783262 3.914733 4.694185 18 C 6.596654 4.328007 4.230028 3.663137 4.348543 19 C 10.233336 8.882664 8.859563 8.893274 9.232712 20 C 7.286245 5.294659 5.229933 4.917743 5.467324 21 C 8.261879 6.318422 6.466004 6.131078 6.767237 22 C 9.126941 7.394970 7.527618 7.325557 7.875173 23 C 9.123487 7.595174 7.562145 7.517764 7.906958 24 C 8.247836 6.768563 6.539026 6.571643 6.834238 25 C 7.286443 5.577639 5.289395 5.211472 5.526704 26 C 3.187694 2.501957 1.520218 2.534890 3.003549 27 C 3.532212 3.554883 2.528409 3.632690 3.691210 28 C 4.169940 4.687880 3.803917 4.786136 4.703725 29 C 4.503078 5.044646 4.345764 5.136480 5.145161 30 C 4.231872 4.364761 3.844089 4.426474 4.673666 31 C 3.583255 3.092008 2.557179 3.118700 3.630075 32 H 3.128651 4.447953 5.157032 6.583539 7.539742 33 H 1.080752 2.852635 3.509396 4.807894 5.815258 34 H 4.299866 2.646985 1.921534 2.491968 3.072967 35 H 4.884271 2.750471 2.170750 1.093431 2.159263 36 H 8.073768 5.684230 5.842239 4.953425 5.699820 37 H 8.506815 6.461893 6.755438 6.299495 7.055696 38 H 9.960488 8.250285 8.487970 8.260351 8.861855 39 H 8.499347 7.238687 6.887331 7.047935 7.168309 40 H 6.748851 5.109976 4.581771 4.582208 4.738064 41 H 3.813091 3.795143 2.720213 3.876032 3.840841 42 H 5.327638 6.089439 5.430023 6.190792 6.117627 43 H 4.908636 5.047748 4.694009 5.099713 5.387348 44 H 2.742783 1.090917 2.192640 2.822193 4.234492 45 H 3.312841 1.091337 2.182384 2.746804 4.182193 46 H 5.962650 4.205550 2.767324 2.164726 1.092207 47 H 6.773801 4.714991 3.508109 2.174040 1.093154 48 H 5.768604 4.234667 2.813759 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227444 1.371451 0.000000 19 C 7.727875 6.611933 5.694785 0.000000 20 C 3.590198 2.535963 1.466984 4.227920 0.000000 21 C 4.717315 3.033422 2.501013 3.717644 1.402656 22 C 5.972032 4.411164 3.772068 2.451602 2.423884 23 C 6.315138 5.206997 4.265181 1.429618 2.798304 24 C 5.530865 4.942191 3.759608 2.452619 2.424003 25 C 4.147030 3.759849 2.481474 3.719106 1.402376 26 C 3.850646 6.217917 5.719961 10.216350 6.712022 27 C 4.871046 7.219252 6.525246 10.441389 7.321490 28 C 6.131771 8.519918 7.884580 11.775462 8.706533 29 C 6.577191 8.976066 8.528512 12.828297 9.503272 30 C 5.863450 8.197119 7.934472 12.654245 9.048460 31 C 4.511793 6.824916 6.573941 11.415878 7.714881 32 H 6.720145 7.863092 6.959897 8.695332 7.016772 33 H 5.681485 7.573234 7.148155 11.155373 7.987624 34 H 2.436900 4.156620 3.132867 7.031163 3.725042 35 H 2.120707 4.269696 4.331265 9.783944 5.693853 36 H 3.492678 1.080926 2.214341 6.611171 2.940943 37 H 4.824696 2.748076 2.727498 4.585436 2.162228 38 H 6.863816 5.080153 4.649511 2.670755 3.409359 39 H 6.174126 5.882044 4.631246 2.673093 3.409317 40 H 3.762965 4.024833 2.679409 4.595900 2.151647 41 H 4.892436 7.118452 6.248499 9.672634 6.856056 42 H 7.645443 10.047810 9.608855 13.844532 10.576389 43 H 6.507186 8.757262 8.636526 13.551189 9.826319 44 H 3.371681 5.091266 4.961232 9.805740 6.068760 45 H 2.549376 3.862339 3.478069 8.048770 4.410363 46 H 2.756480 4.803326 4.174738 8.524747 5.056587 47 H 2.704796 4.535465 4.423323 9.433505 5.598537 48 H 3.435122 5.728339 5.399939 10.195376 6.506739 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973421 9.007123 8.960866 7.861603 6.659888 27 C 8.638502 9.534802 9.287749 8.077532 7.006620 28 C 10.024861 10.919650 10.648097 9.417673 8.373274 29 C 10.785960 11.781842 11.637543 10.461388 9.333792 30 C 10.268239 11.366967 11.386289 10.302753 9.082774 31 C 8.911420 10.036344 10.117487 9.084589 7.830146 32 H 7.767753 8.191976 7.916014 7.171494 6.691956 33 H 8.995983 9.946097 9.995635 9.097665 8.054850 34 H 5.045419 5.933045 5.779358 4.671334 3.485332 35 H 6.797188 8.063802 8.385250 7.525292 6.151668 36 H 2.940095 4.261135 5.278225 5.287672 4.288204 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157243 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189348 8.969397 8.590502 7.329248 6.361902 42 H 11.864832 12.848421 12.675013 11.479306 10.375019 43 H 11.000173 12.151762 12.254352 11.216323 9.962901 44 H 7.014324 8.168968 8.489942 7.729596 6.501219 45 H 5.329209 6.429439 6.741127 6.042292 4.859140 46 H 6.421052 7.399545 7.262015 6.094445 4.867355 47 H 6.813261 7.961413 8.092947 7.109216 5.798100 48 H 7.821613 8.914106 8.894072 7.769124 6.492672 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387717 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540044 5.452115 6.246944 7.041471 7.110347 33 H 3.005201 3.443732 3.813048 3.827490 3.426470 34 H 3.193453 3.610615 4.997684 5.877928 5.633163 35 H 2.759198 4.045886 5.007396 5.058985 4.098777 36 H 7.272053 8.294676 9.590878 10.017189 9.193743 37 H 8.274129 9.080829 10.453618 11.100106 10.457549 38 H 9.982513 10.553373 11.938929 12.772134 12.312993 39 H 8.089932 8.120067 9.405239 10.541947 10.525782 40 H 5.850211 6.084812 7.429891 8.437531 8.275414 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727342 3.960872 4.888623 4.939364 4.013474 45 H 3.452643 4.466923 5.684708 6.104940 5.407938 46 H 3.330323 3.687844 4.792085 5.498167 5.264224 47 H 4.011800 4.751971 5.685657 6.010000 5.441899 48 H 2.666240 3.208426 3.971887 4.291514 3.895796 31 32 33 34 35 31 C 0.000000 32 H 6.410376 0.000000 33 H 2.984203 4.160382 0.000000 34 H 4.430066 4.909319 4.875698 0.000000 35 H 2.818658 7.099811 4.744383 3.494973 0.000000 36 H 7.823396 8.663098 8.502253 5.195316 5.216844 37 H 9.077606 8.229697 9.178548 5.573989 6.813083 38 H 10.968003 8.938131 10.786159 6.955106 8.937258 39 H 9.385611 7.226550 9.370306 4.968725 8.062644 40 H 7.080429 6.352813 7.471891 2.715915 5.603368 41 H 3.370850 5.078027 4.009123 3.171223 4.529683 42 H 3.392097 7.805709 4.589866 6.932836 6.068856 43 H 2.137197 7.919114 3.974496 6.554143 4.569027 44 H 2.784324 5.161054 2.708195 3.634633 2.580655 45 H 4.090869 4.597304 3.803144 2.545202 3.048400 46 H 4.263313 7.282317 6.129574 2.637107 3.063331 47 H 4.439143 8.512256 6.751775 3.889874 2.521345 48 H 3.086524 7.768249 5.615625 3.735137 2.482934 36 37 38 39 40 36 H 0.000000 37 H 2.326093 0.000000 38 H 4.728563 2.464888 0.000000 39 H 6.301718 4.962036 4.304054 0.000000 40 H 4.754050 4.300012 4.961698 2.480046 0.000000 41 H 8.193643 8.743180 10.008953 7.269788 5.398182 42 H 11.085452 12.184664 13.843032 11.518023 9.459346 43 H 9.705017 11.105831 13.066814 11.491531 9.196106 44 H 5.978353 7.015989 8.970818 8.255461 6.074783 45 H 4.762111 5.419527 7.242096 6.628746 4.570129 46 H 5.819551 6.867201 8.431488 6.313987 3.971845 47 H 5.435329 7.015064 8.902822 7.514548 5.115532 48 H 6.733428 8.114333 9.911781 8.023844 5.638301 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956667 2.525543 0.000000 44 H 4.448035 5.935268 4.493577 0.000000 45 H 4.541764 7.160237 6.059352 1.774411 0.000000 46 H 3.525918 6.463368 6.099646 4.760781 4.392736 47 H 4.919669 6.934751 6.023507 4.926469 4.839243 48 H 3.562688 5.197696 4.597257 4.425895 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738607 0.0661334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3309472605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2765692811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3454 126. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2427 95. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000255 -0.000003209 -0.000002205 2 9 -0.000000452 -0.000001478 -0.000000999 3 9 0.000002476 0.000003148 0.000001584 4 8 0.000000688 0.000001009 0.000000396 5 7 -0.000002125 0.000000622 0.000001167 6 7 -0.000002508 0.000001481 0.000001506 7 7 -0.000002849 0.000002410 0.000002440 8 7 0.000000469 -0.000001044 -0.000000741 9 7 -0.000000253 0.000001676 0.000001223 10 6 -0.000002846 0.000002482 0.000002446 11 6 -0.000002489 0.000001293 0.000001535 12 6 -0.000001439 -0.000000171 0.000000149 13 6 0.000000229 -0.000000203 -0.000000069 14 6 0.000000924 -0.000001191 -0.000001157 15 6 0.000002578 -0.000001107 -0.000001414 16 6 0.000000296 -0.000001806 -0.000001289 17 6 -0.000000539 -0.000002987 -0.000001849 18 6 -0.000000110 -0.000001543 -0.000001194 19 6 -0.000000121 0.000001033 0.000000911 20 6 -0.000000203 -0.000000942 -0.000000577 21 6 -0.000000976 -0.000001356 -0.000000736 22 6 -0.000001160 -0.000000729 -0.000000248 23 6 -0.000000220 0.000000440 0.000000341 24 6 0.000000645 0.000000956 0.000000363 25 6 0.000000630 0.000000181 -0.000000018 26 6 0.000000768 0.000000368 0.000000093 27 6 0.000001398 0.000001537 0.000000743 28 6 0.000001859 0.000001970 0.000000854 29 6 0.000001461 0.000001247 0.000000533 30 6 0.000000715 0.000000061 -0.000000173 31 6 0.000000388 -0.000000381 -0.000000425 32 1 -0.000003210 0.000003175 0.000003039 33 1 -0.000002293 0.000000945 0.000001206 34 1 0.000000539 0.000000450 0.000000198 35 1 0.000000433 -0.000002116 -0.000001541 36 1 -0.000000924 -0.000003587 -0.000002276 37 1 -0.000001646 -0.000002329 -0.000001211 38 1 -0.000001676 -0.000001158 -0.000000357 39 1 0.000001305 0.000001844 0.000000979 40 1 0.000001317 0.000000672 0.000000129 41 1 0.000001708 0.000002153 0.000001084 42 1 0.000001786 0.000001604 0.000000673 43 1 0.000000430 -0.000000562 -0.000000497 44 1 -0.000001922 -0.000001083 -0.000000186 45 1 -0.000001809 -0.000000742 -0.000000067 46 1 0.000003006 -0.000000328 -0.000000961 47 1 0.000003028 -0.000001905 -0.000002095 48 1 0.000002950 -0.000000800 -0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003587 RMS 0.000001508 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 0.000000035 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= 4.77D-11 DEPred=-4.77D-12 R=-1.00D+01 Trust test=-1.00D+01 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00326 0.00386 0.00396 0.00840 Eigenvalues --- 0.00992 0.01205 0.01416 0.01619 0.01666 Eigenvalues --- 0.01807 0.01880 0.02032 0.02063 0.02120 Eigenvalues --- 0.02125 0.02144 0.02170 0.02183 0.02186 Eigenvalues --- 0.02190 0.02199 0.02212 0.02217 0.02223 Eigenvalues --- 0.02227 0.02242 0.02249 0.02296 0.02448 Eigenvalues --- 0.02497 0.02521 0.03102 0.03387 0.04170 Eigenvalues --- 0.04572 0.04870 0.04939 0.05440 0.05522 Eigenvalues --- 0.05644 0.05834 0.05883 0.06186 0.07024 Eigenvalues --- 0.07366 0.08296 0.08648 0.09333 0.12552 Eigenvalues --- 0.14694 0.15187 0.15568 0.15895 0.15985 Eigenvalues --- 0.15999 0.16002 0.16002 0.16006 0.16011 Eigenvalues --- 0.16026 0.16057 0.16192 0.16393 0.18421 Eigenvalues --- 0.19092 0.19895 0.21340 0.21994 0.22137 Eigenvalues --- 0.22784 0.23011 0.23190 0.23515 0.23770 Eigenvalues --- 0.24110 0.24749 0.24899 0.24948 0.25001 Eigenvalues --- 0.25089 0.25154 0.25767 0.25915 0.26439 Eigenvalues --- 0.26831 0.27497 0.29212 0.30522 0.30559 Eigenvalues --- 0.30863 0.33096 0.33893 0.34431 0.34497 Eigenvalues --- 0.34572 0.34624 0.34712 0.35006 0.35295 Eigenvalues --- 0.35360 0.35390 0.35397 0.35431 0.35459 Eigenvalues --- 0.35655 0.35895 0.35930 0.36231 0.36931 Eigenvalues --- 0.40024 0.40909 0.41286 0.42325 0.42408 Eigenvalues --- 0.42955 0.43695 0.45378 0.45920 0.46491 Eigenvalues --- 0.46521 0.46891 0.47110 0.47260 0.47461 Eigenvalues --- 0.47667 0.47876 0.48481 0.49891 0.50678 Eigenvalues --- 0.52027 0.52711 0.54040 0.55784 0.59012 Eigenvalues --- 0.64080 0.66865 1.26244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.73559222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62690223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 -0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 -0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 -0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R32 2.70159 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 -0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 -0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 -0.00000 0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 -0.00000 0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A14 2.21162 0.00000 0.00000 -0.00000 -0.00000 2.21162 A15 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A16 1.90727 0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 0.00000 0.00000 -0.00000 -0.00000 1.86244 A18 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 -0.00000 0.00000 -0.00000 -0.00000 1.89895 A21 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A22 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A23 1.87128 -0.00000 0.00000 -0.00000 -0.00000 1.87128 A24 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A25 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A26 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A27 1.93818 -0.00000 0.00000 -0.00000 -0.00000 1.93818 A28 1.91453 0.00000 0.00000 -0.00000 -0.00000 1.91453 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A31 1.91048 0.00000 0.00000 -0.00000 -0.00000 1.91048 A32 1.89523 -0.00000 0.00000 0.00000 0.00000 1.89523 A33 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A34 1.93110 -0.00000 0.00000 -0.00000 -0.00000 1.93110 A35 1.92768 -0.00000 0.00000 -0.00000 -0.00000 1.92768 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89307 0.00000 0.00000 0.00000 0.00000 1.89307 A38 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A39 1.98143 0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A41 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A42 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24635 0.00000 0.00000 -0.00000 -0.00000 2.24635 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08340 -0.00000 0.00000 0.00000 0.00000 2.08340 A47 2.20931 -0.00000 0.00000 -0.00000 -0.00000 2.20931 A48 2.11640 0.00000 0.00000 -0.00000 -0.00000 2.11640 A49 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A50 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A51 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10732 A52 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A53 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A54 2.08960 -0.00000 0.00000 -0.00000 -0.00000 2.08960 A55 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A56 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A57 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A58 2.09530 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12072 A78 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A79 2.12051 0.00000 0.00000 0.00000 0.00000 2.12051 A80 2.08078 -0.00000 0.00000 -0.00000 -0.00000 2.08078 A81 2.08417 0.00000 0.00000 0.00000 0.00000 2.08417 A82 2.05378 -0.00000 0.00000 -0.00000 -0.00000 2.05378 A83 2.14518 -0.00000 0.00000 0.00000 0.00000 2.14518 A84 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 A85 3.14356 -0.00000 0.00000 -0.00000 -0.00000 3.14356 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D3 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D4 -3.10773 0.00000 0.00000 0.00000 0.00000 -3.10773 D5 1.24367 0.00000 0.00000 0.00001 0.00001 1.24368 D6 -0.87014 0.00000 0.00000 0.00001 0.00001 -0.87013 D7 -2.97545 0.00000 0.00000 0.00001 0.00001 -2.97545 D8 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D9 3.05715 0.00000 0.00000 0.00000 0.00000 3.05715 D10 -0.01219 -0.00000 0.00000 -0.00000 -0.00000 -0.01219 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-0.00000 -0.00000 0.00113 D121 3.13145 -0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.220522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996038 7.975370 6.694659 2 9 0 -2.036653 10.788278 2.824822 3 9 0 2.442091 9.510207 0.036105 4 8 0 1.048092 8.396547 4.482554 5 7 0 1.087740 11.140174 5.107578 6 7 0 2.084966 10.850278 5.968423 7 7 0 2.744827 12.432044 4.489424 8 7 0 -0.526545 7.362010 6.472481 9 7 0 3.815083 4.284348 11.924581 10 6 0 3.051677 11.652158 5.558101 11 6 0 1.500528 12.074890 4.231079 12 6 0 -0.147764 10.400165 5.136148 13 6 0 -0.088379 9.166230 4.192635 14 6 0 -1.387540 8.313684 4.363321 15 6 0 -1.368866 7.090658 3.439338 16 6 0 -1.516093 7.867550 5.791408 17 6 0 -2.201064 7.295127 8.054643 18 6 0 -0.886216 7.038908 7.760700 19 6 0 3.019059 4.755534 11.219833 20 6 0 0.114870 6.460425 8.663599 21 6 0 -0.087502 6.430220 10.051250 22 6 0 0.859743 5.869553 10.893228 23 6 0 2.038453 5.333139 10.354622 24 6 0 2.256433 5.367111 8.970452 25 6 0 1.300047 5.926952 8.136892 26 6 0 0.049265 9.649100 2.757729 27 6 0 1.190357 9.339215 2.018292 28 6 0 1.331655 9.823191 0.725403 29 6 0 0.367998 10.619994 0.122751 30 6 0 -0.775743 10.936125 0.850176 31 6 0 -0.914294 10.450024 2.141073 32 1 0 4.012279 11.679190 6.053987 33 1 0 0.868782 12.458166 3.442395 34 1 0 0.877236 7.968549 5.343914 35 1 0 -2.246354 8.943788 4.116347 36 1 0 -2.738775 7.101277 8.972080 37 1 0 -0.984138 6.866152 10.480959 38 1 0 0.700690 5.851221 11.966539 39 1 0 3.170917 4.952798 8.558357 40 1 0 1.460676 5.949659 7.064377 41 1 0 1.965614 8.728222 2.463815 42 1 0 0.514320 10.982064 -0.889161 43 1 0 -1.561644 11.555053 0.430091 44 1 0 -0.969822 11.060779 4.857025 45 1 0 -0.293863 10.073087 6.167017 46 1 0 -0.484277 6.483151 3.642694 47 1 0 -2.260357 6.477200 3.593928 48 1 0 -1.340828 7.403451 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879397 0.000000 3 F 8.733002 5.428586 0.000000 4 O 4.628800 4.240767 4.791073 0.000000 5 N 5.404817 3.885439 5.496444 2.814200 0.000000 6 N 5.882951 5.183996 6.092268 3.050199 1.348908 7 N 7.594902 5.323102 5.334869 4.377694 2.190201 8 N 2.554206 5.227347 7.406381 2.740357 4.329365 9 N 9.347037 12.623373 13.058736 8.941487 10.045511 10 C 7.168360 5.840223 5.954157 3.971166 2.078977 11 C 6.564633 4.018032 5.006191 3.714586 1.346232 12 C 4.052315 3.010110 5.788766 2.423168 1.440451 13 C 4.016560 2.880578 4.878354 1.402865 2.473223 14 C 2.852519 2.985288 5.901062 2.439955 3.830140 15 C 3.745333 3.807356 5.653283 2.938593 5.021605 16 C 1.737160 4.195506 7.175588 2.927111 4.237645 17 C 1.715887 6.291277 9.526931 4.952773 5.855409 18 C 2.542588 6.304298 8.766659 4.041160 5.268391 19 C 8.186937 11.507843 12.166166 7.907757 9.047281 20 C 3.981147 7.579623 9.441969 4.701128 5.957500 21 C 4.702529 8.661012 10.779068 6.013850 6.928547 22 C 6.076964 9.883428 11.560074 6.893324 7.829762 23 C 6.761865 10.151991 11.139238 6.696750 7.883970 24 C 6.290525 9.251401 9.849989 5.547865 7.043856 25 C 4.973168 7.936256 8.931222 4.417756 6.033200 26 C 5.251158 2.377663 3.626588 2.354053 2.970442 27 C 6.422958 3.628205 2.350562 2.642243 3.577383 28 C 7.601012 4.084660 1.343934 4.028883 4.582292 29 C 7.842242 3.621030 2.353931 4.941066 5.063311 30 C 6.917642 2.347548 3.612534 4.792703 4.651846 31 C 5.585045 1.357062 4.071789 3.681068 3.644804 32 H 7.952688 6.914536 6.586720 4.693778 3.120762 33 H 6.753481 3.407561 4.771643 4.196526 2.134919 34 H 4.102050 4.773620 5.744416 0.976891 3.187377 35 H 2.854392 2.261450 6.241051 3.359606 4.113737 36 H 2.452931 7.202481 10.606411 6.014476 6.774163 37 H 4.428789 8.666447 11.305974 6.515591 7.171692 38 H 6.780156 10.744234 12.599838 7.912610 8.669958 39 H 7.116224 9.697682 9.691747 5.742644 7.384519 40 H 4.909430 7.322389 7.939603 3.580963 5.559640 41 H 6.563903 4.515783 2.594669 2.242133 3.684788 42 H 8.881281 4.509843 2.595916 5.985410 6.026167 43 H 7.356387 2.558967 4.512927 5.762754 5.391683 44 H 4.123373 2.311327 6.106283 3.363085 2.074281 45 H 3.461296 3.836545 6.737237 2.729294 2.042036 46 H 4.224944 4.648969 5.543843 2.591255 5.128839 47 H 3.521402 4.384856 6.631007 3.926752 5.936684 48 H 4.645119 3.482572 4.929557 3.326011 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386580 6.351350 0.000000 9 N 9.032196 11.082056 7.618868 0.000000 10 C 1.321327 1.358105 5.660842 9.767266 0.000000 11 C 2.204452 1.320068 5.598585 11.191054 2.084646 12 C 2.424947 3.593587 3.340606 9.959428 3.461495 13 C 3.273052 4.333669 2.940220 9.942473 4.231345 14 C 4.590094 5.835516 2.468917 10.023746 5.681510 15 C 5.697365 6.823163 3.159602 10.331895 6.696091 16 C 4.679276 6.378496 1.303317 8.881249 5.936515 17 C 5.946551 7.972487 2.304717 7.761137 7.266893 18 C 5.154291 7.278162 1.375960 6.857676 6.452946 19 C 8.099120 10.212856 6.473205 1.162902 8.922987 20 C 5.515076 7.746009 2.454642 5.390816 6.724808 21 C 6.397344 8.658978 3.724055 4.831594 7.570434 22 C 7.110731 9.361012 4.867467 3.508646 8.167416 23 C 7.048385 9.235474 5.076077 2.592518 7.997702 24 C 6.253535 8.380419 4.238449 3.511217 7.195719 25 C 5.436681 7.596555 2.857638 4.834268 6.518923 26 C 3.986912 4.243772 4.400195 11.269123 4.568238 27 C 4.322866 4.253053 5.166903 11.426960 4.620007 28 C 5.395521 4.792810 6.522210 12.738437 5.445968 29 C 6.096958 5.291566 7.192617 13.831341 6.149026 30 C 5.864084 5.279802 6.666836 13.710006 6.109533 31 C 4.878972 4.778318 5.333599 12.493983 5.371231 32 H 2.099750 2.149669 6.278065 9.443858 1.081383 33 H 3.231907 2.148603 6.090908 12.142465 3.144978 34 H 3.186375 4.913333 1.900567 8.093792 4.282878 35 H 5.081853 6.100739 3.318303 10.927943 6.122341 36 H 6.807748 8.864603 3.348124 7.720454 8.117580 37 H 6.756896 8.987927 4.064869 5.637578 7.964181 38 H 7.929955 10.168234 5.828659 3.486588 8.958018 39 H 6.532022 8.525074 4.881231 3.491882 7.341470 40 H 5.060328 7.092302 2.508810 5.651378 6.108899 41 H 4.098738 4.292851 4.913939 10.614832 4.393580 42 H 7.036388 6.000565 8.269339 14.830591 6.960919 43 H 6.668403 5.982725 7.427214 14.625172 6.898452 44 H 3.257491 3.976697 4.060429 10.897967 4.124765 45 H 2.510437 4.196741 2.738136 9.140158 3.749251 46 H 5.575108 6.821540 2.963422 9.586912 6.549076 47 H 6.606351 7.830323 3.474918 10.541316 7.671758 48 H 6.033685 6.810086 4.160850 11.277263 6.882435 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314576 1.554458 0.000000 14 C 4.743954 2.547099 1.563262 0.000000 15 C 5.805415 3.914472 2.552469 1.532933 0.000000 16 C 5.407064 2.952259 2.506195 1.501664 2.481425 17 C 7.153151 4.730213 4.783259 3.914733 4.694187 18 C 6.596658 4.328006 4.230027 3.663136 4.348539 19 C 10.233357 8.882672 8.859567 8.893273 9.232702 20 C 7.286254 5.294662 5.229934 4.917743 5.467317 21 C 8.261873 6.318412 6.465998 6.131075 6.767234 22 C 9.126941 7.394964 7.527613 7.325554 7.875168 23 C 9.123506 7.595181 7.562148 7.517763 7.906949 24 C 8.247870 6.768581 6.539035 6.571643 6.834225 25 C 7.286475 5.577658 5.289406 5.211473 5.526691 26 C 3.187693 2.501958 1.520218 2.534890 3.003549 27 C 3.532216 3.554885 2.528409 3.632688 3.691206 28 C 4.169944 4.687883 3.803918 4.786134 4.703721 29 C 4.503078 5.044649 4.345764 5.136479 5.145159 30 C 4.231867 4.364764 3.844090 4.426475 4.673668 31 C 3.583250 3.092010 2.557180 3.118701 3.630079 32 H 3.128651 4.447953 5.157033 6.583542 7.539743 33 H 1.080752 2.852635 3.509396 4.807892 5.815257 34 H 4.299876 2.646988 1.921534 2.491965 3.072959 35 H 4.884270 2.750475 2.170751 1.093430 2.159263 36 H 8.073761 5.684222 5.842236 4.953426 5.699824 37 H 8.506793 6.461871 6.755424 6.299490 7.055695 38 H 9.960479 8.250273 8.487962 8.260348 8.861851 39 H 8.499396 7.238713 6.887347 7.047937 7.168293 40 H 6.748898 5.110006 4.581790 4.582210 4.738048 41 H 3.813098 3.795145 2.720212 3.876029 3.840835 42 H 5.327639 6.089442 5.430023 6.190791 6.117625 43 H 4.908629 5.047751 4.694009 5.099714 5.387351 44 H 2.742783 1.090917 2.192641 2.822192 4.234493 45 H 3.312840 1.091337 2.182384 2.746807 4.182194 46 H 5.962651 4.205550 2.767324 2.164726 1.092207 47 H 6.773800 4.714992 3.508108 2.174040 1.093154 48 H 5.768602 4.234668 2.813758 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611932 5.694785 0.000000 20 C 3.590198 2.535962 1.466984 4.227920 0.000000 21 C 4.717314 3.033423 2.501013 3.717644 1.402656 22 C 5.972031 4.411164 3.772068 2.451603 2.423884 23 C 6.315137 5.206996 4.265181 1.429618 2.798304 24 C 5.530865 4.942189 3.759607 2.452619 2.424003 25 C 4.147030 3.759847 2.481474 3.719106 1.402377 26 C 3.850646 6.217915 5.719960 10.216353 6.712022 27 C 4.871044 7.219249 6.525244 10.441390 7.321489 28 C 6.131770 8.519915 7.884579 11.775463 8.706532 29 C 6.577190 8.976064 8.528511 12.828299 9.503272 30 C 5.863450 8.197118 7.934472 12.654249 9.048461 31 C 4.511794 6.824915 6.573942 11.415882 7.714883 32 H 6.720152 7.863095 6.959909 8.695371 7.016793 33 H 5.681482 7.573226 7.148156 11.155392 7.987631 34 H 2.436899 4.156618 3.132866 7.031166 3.725043 35 H 2.120708 4.269697 4.331265 9.783945 5.693854 36 H 3.492678 1.080926 2.214341 6.611169 2.940942 37 H 4.824693 2.748079 2.727497 4.585437 2.162228 38 H 6.863814 5.080155 4.649511 2.670756 3.409359 39 H 6.174128 5.882042 4.631246 2.673093 3.409317 40 H 3.762966 4.024829 2.679408 4.595901 2.151647 41 H 4.892434 7.118449 6.248496 9.672634 6.856054 42 H 7.645442 10.047808 9.608854 13.844534 10.576389 43 H 6.507186 8.757261 8.636527 13.551193 9.826321 44 H 3.371676 5.091253 4.961227 9.805744 6.068758 45 H 2.549377 3.862332 3.478067 8.048775 4.410364 46 H 2.756479 4.803327 4.174732 8.524732 5.056577 47 H 2.704796 4.535470 4.423321 9.433493 5.598530 48 H 3.435122 5.728342 5.399936 10.195365 6.506733 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417300 2.791873 2.411676 1.386693 0.000000 26 C 7.973415 9.007119 8.960868 7.861612 6.659897 27 C 8.638495 9.534796 9.287750 8.077540 7.006628 28 C 10.024853 10.919643 10.648097 9.417680 8.373281 29 C 10.785954 11.781837 11.637544 10.461395 9.333800 30 C 10.268234 11.366963 11.386292 10.302761 9.082783 31 C 8.911415 10.036341 10.117490 9.084599 7.830156 32 H 7.767754 8.191985 7.916048 7.171549 6.692006 33 H 8.995976 9.946095 9.995650 9.097695 8.054877 34 H 5.045413 5.933041 5.779360 4.671343 3.485343 35 H 6.797187 8.063801 8.385251 7.525294 6.151670 36 H 2.940098 4.261136 5.278223 5.287668 4.288200 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189339 8.969389 8.590502 7.329255 6.361910 42 H 11.864825 12.848415 12.675014 11.479313 10.375026 43 H 11.000169 12.151760 12.254355 11.216332 9.962910 44 H 7.014310 8.168959 8.489945 7.729610 6.501232 45 H 5.329197 6.429431 6.741131 6.042307 4.859156 46 H 6.421045 7.399536 7.262001 6.094427 4.867338 47 H 6.813260 7.961409 8.092936 7.109198 5.798083 48 H 7.821609 8.914100 8.894062 7.769111 6.492660 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540041 5.452115 6.246942 7.041465 7.110340 33 H 3.005200 3.443739 3.813056 3.827493 3.426466 34 H 3.193452 3.610613 4.997683 5.877927 5.633163 35 H 2.759198 4.045884 5.007394 5.058984 4.098777 36 H 7.272051 8.294673 9.590875 10.017187 9.193741 37 H 8.274116 9.080814 10.453604 11.100094 10.457537 38 H 9.982505 10.553363 11.938919 12.772126 12.312986 39 H 8.089947 8.120081 9.405253 10.541960 10.525796 40 H 5.850228 6.084828 7.429905 8.437545 8.275428 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727347 3.960879 4.888632 4.939373 4.013483 45 H 3.452643 4.466922 5.684709 6.104942 5.407942 46 H 3.330325 3.687843 4.792084 5.498168 5.264227 47 H 4.011799 4.751967 5.685652 6.009998 5.441900 48 H 2.666240 3.208419 3.971881 4.291512 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410371 0.000000 33 H 2.984197 4.160383 0.000000 34 H 4.430066 4.909333 4.875705 0.000000 35 H 2.818659 7.099814 4.744379 3.494972 0.000000 36 H 7.823394 8.663099 8.502243 5.195313 5.216845 37 H 9.077594 8.229678 9.178524 5.573977 6.813079 38 H 10.967996 8.938127 10.786148 6.955099 8.937257 39 H 9.385626 7.226625 9.370349 4.968740 8.062648 40 H 7.080445 6.352881 7.471931 2.715937 5.603371 41 H 3.370850 5.078030 4.009133 3.171221 4.529680 42 H 3.392097 7.805703 4.589869 6.932835 6.068855 43 H 2.137197 7.919105 3.974489 6.554144 4.569028 44 H 2.784331 5.161054 2.708197 3.634635 2.580657 45 H 4.090873 4.597303 3.803144 2.545201 3.048407 46 H 4.263317 7.282319 6.129576 2.637096 3.063331 47 H 4.439146 8.512259 6.751772 3.889867 2.521344 48 H 3.086528 7.768247 5.615623 3.735129 2.482934 36 37 38 39 40 36 H 0.000000 37 H 2.326102 0.000000 38 H 4.728566 2.464889 0.000000 39 H 6.301713 4.962036 4.304055 0.000000 40 H 4.754044 4.300012 4.961699 2.480047 0.000000 41 H 8.193640 8.743165 10.008942 7.269802 5.398199 42 H 11.085450 12.184652 13.843024 11.518036 9.459359 43 H 9.705016 11.105821 13.066808 11.491545 9.196120 44 H 5.978339 7.015963 8.970803 8.255484 6.074807 45 H 4.762104 5.419503 7.242082 6.628769 4.570156 46 H 5.819552 6.867198 8.431481 6.313966 3.971822 47 H 5.435335 7.015070 8.902823 7.514526 5.115506 48 H 6.733432 8.114331 9.911776 8.023829 5.638286 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448040 5.935278 4.493585 0.000000 45 H 4.541762 7.160241 6.059357 1.774411 0.000000 46 H 3.525914 6.463369 6.099650 4.760781 4.392734 47 H 4.919663 6.934748 6.023509 4.926469 4.839245 48 H 3.562679 5.197693 4.597261 4.425899 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738606 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3305718522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2761938760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000003 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1275 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3089 1613. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000259 -0.000003318 -0.000002206 2 9 -0.000000323 -0.000001604 -0.000000928 3 9 0.000002563 0.000003130 0.000001527 4 8 0.000000773 0.000000749 0.000000482 5 7 -0.000002087 0.000000827 0.000000982 6 7 -0.000002381 0.000001515 0.000001721 7 7 -0.000002901 0.000002429 0.000002357 8 7 0.000000396 -0.000000975 -0.000000863 9 7 -0.000000266 0.000001669 0.000001204 10 6 -0.000002967 0.000002310 0.000002434 11 6 -0.000002436 0.000001342 0.000001593 12 6 -0.000001521 -0.000000532 0.000000096 13 6 0.000000232 0.000000065 -0.000000141 14 6 0.000000824 -0.000001394 -0.000001099 15 6 0.000002625 -0.000001021 -0.000001352 16 6 0.000000433 -0.000001699 -0.000001360 17 6 -0.000000568 -0.000002832 -0.000001922 18 6 -0.000000126 -0.000001663 -0.000001044 19 6 -0.000000318 0.000001188 0.000000758 20 6 -0.000000114 -0.000000943 -0.000000617 21 6 -0.000000985 -0.000001444 -0.000000729 22 6 -0.000000864 -0.000000838 -0.000000326 23 6 -0.000000212 0.000000416 0.000000356 24 6 0.000000651 0.000000911 0.000000671 25 6 0.000000644 0.000000268 0.000000033 26 6 0.000000577 0.000000338 0.000000108 27 6 0.000001498 0.000001562 0.000000665 28 6 0.000001744 0.000002003 0.000000988 29 6 0.000001493 0.000001233 0.000000466 30 6 0.000000767 0.000000034 -0.000000159 31 6 0.000000296 -0.000000343 -0.000000251 32 1 -0.000003218 0.000003196 0.000003026 33 1 -0.000002282 0.000000952 0.000001217 34 1 0.000000584 0.000000550 0.000000191 35 1 0.000000449 -0.000001955 -0.000001562 36 1 -0.000000927 -0.000003575 -0.000002262 37 1 -0.000001686 -0.000002340 -0.000001213 38 1 -0.000001697 -0.000001159 -0.000000413 39 1 0.000001242 0.000001876 0.000000969 40 1 0.000001319 0.000000655 0.000000106 41 1 0.000001699 0.000002155 0.000001071 42 1 0.000001771 0.000001614 0.000000688 43 1 0.000000434 -0.000000563 -0.000000505 44 1 -0.000001930 -0.000000984 -0.000000293 45 1 -0.000001855 -0.000000730 -0.000000031 46 1 0.000002962 -0.000000323 -0.000000996 47 1 0.000003008 -0.000001931 -0.000002110 48 1 0.000002941 -0.000000824 -0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001508 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 0.000000038 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= -1.32D-11 DEPred=-5.22D-12 R= 2.53D+00 Trust test= 2.53D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00326 0.00384 0.00396 0.00843 Eigenvalues --- 0.00993 0.01198 0.01417 0.01629 0.01664 Eigenvalues --- 0.01807 0.01880 0.02034 0.02063 0.02118 Eigenvalues --- 0.02125 0.02142 0.02170 0.02184 0.02185 Eigenvalues --- 0.02190 0.02199 0.02213 0.02217 0.02222 Eigenvalues --- 0.02226 0.02242 0.02248 0.02294 0.02448 Eigenvalues --- 0.02496 0.02524 0.03096 0.03388 0.04154 Eigenvalues --- 0.04568 0.04860 0.04997 0.05452 0.05531 Eigenvalues --- 0.05643 0.05850 0.05860 0.06203 0.07007 Eigenvalues --- 0.07366 0.08295 0.08654 0.09331 0.12553 Eigenvalues --- 0.14724 0.15230 0.15562 0.15895 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16026 0.16057 0.16199 0.16396 0.18375 Eigenvalues --- 0.19082 0.19926 0.21343 0.22003 0.22169 Eigenvalues --- 0.22790 0.23008 0.23216 0.23514 0.23735 Eigenvalues --- 0.24124 0.24720 0.24898 0.24950 0.25000 Eigenvalues --- 0.25083 0.25192 0.25787 0.25927 0.26413 Eigenvalues --- 0.26798 0.27473 0.29210 0.30516 0.30582 Eigenvalues --- 0.30901 0.33103 0.33883 0.34430 0.34499 Eigenvalues --- 0.34598 0.34623 0.34711 0.35006 0.35297 Eigenvalues --- 0.35360 0.35390 0.35398 0.35431 0.35459 Eigenvalues --- 0.35655 0.35896 0.35930 0.36218 0.36921 Eigenvalues --- 0.40011 0.41024 0.41208 0.42329 0.42429 Eigenvalues --- 0.42954 0.43751 0.45379 0.46070 0.46488 Eigenvalues --- 0.46543 0.46882 0.47116 0.47264 0.47461 Eigenvalues --- 0.47654 0.47874 0.48495 0.49843 0.50694 Eigenvalues --- 0.52033 0.52720 0.54043 0.55788 0.59021 Eigenvalues --- 0.64029 0.66854 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.51100943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62427797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 -0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 -0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 -0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95414 -0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.573657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996042 7.975362 6.694657 2 9 0 -2.036652 10.788280 2.824826 3 9 0 2.442086 9.510207 0.036101 4 8 0 1.048090 8.396543 4.482552 5 7 0 1.087745 11.140169 5.107577 6 7 0 2.084969 10.850270 5.968424 7 7 0 2.744839 12.432031 4.489423 8 7 0 -0.526546 7.362014 6.472482 9 7 0 3.815088 4.284362 11.924585 10 6 0 3.051684 11.652145 5.558101 11 6 0 1.500539 12.074882 4.231077 12 6 0 -0.147761 10.400165 5.136146 13 6 0 -0.088379 9.166229 4.192634 14 6 0 -1.387542 8.313686 4.363321 15 6 0 -1.368872 7.090662 3.439338 16 6 0 -1.516094 7.867551 5.791408 17 6 0 -2.201068 7.295119 8.054640 18 6 0 -0.886218 7.038906 7.760699 19 6 0 3.019062 4.755545 11.219836 20 6 0 0.114869 6.460426 8.663599 21 6 0 -0.087510 6.430207 10.051249 22 6 0 0.859736 5.869543 10.893228 23 6 0 2.038455 5.333146 10.354624 24 6 0 2.256442 5.367132 8.970456 25 6 0 1.300055 5.926970 8.136895 26 6 0 0.049264 9.649099 2.757729 27 6 0 1.190355 9.339213 2.018290 28 6 0 1.331651 9.823191 0.725401 29 6 0 0.367995 10.619996 0.122751 30 6 0 -0.775745 10.936127 0.850178 31 6 0 -0.914295 10.450026 2.141075 32 1 0 4.012286 11.679174 6.053988 33 1 0 0.868795 12.458160 3.442393 34 1 0 0.877235 7.968549 5.343914 35 1 0 -2.246355 8.943793 4.116349 36 1 0 -2.738780 7.101264 8.972075 37 1 0 -0.984154 6.866125 10.480957 38 1 0 0.700677 5.851200 11.966537 39 1 0 3.170934 4.952834 8.558363 40 1 0 1.460690 5.949687 7.064382 41 1 0 1.965611 8.728219 2.463811 42 1 0 0.514316 10.982067 -0.889160 43 1 0 -1.561646 11.555057 0.430095 44 1 0 -0.969816 11.060782 4.857021 45 1 0 -0.293863 10.073089 6.167015 46 1 0 -0.484285 6.483151 3.642692 47 1 0 -2.260365 6.477205 3.593928 48 1 0 -1.340835 7.403455 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879397 0.000000 3 F 8.733003 5.428587 0.000000 4 O 4.628802 4.240766 4.791075 0.000000 5 N 5.404826 3.885439 5.496443 2.814199 0.000000 6 N 5.882957 5.183996 6.092271 3.050199 1.348908 7 N 7.594911 5.323106 5.334865 4.377690 2.190201 8 N 2.554206 5.227342 7.406383 2.740356 4.329360 9 N 9.347038 12.623367 13.058738 8.941485 10.045500 10 C 7.168367 5.840224 5.954158 3.971163 2.078977 11 C 6.564642 4.018036 5.006186 3.714584 1.346232 12 C 4.052324 3.010107 5.788764 2.423169 1.440451 13 C 4.016564 2.880576 4.878354 1.402865 2.473223 14 C 2.852518 2.985285 5.901063 2.439956 3.830140 15 C 3.745327 3.807353 5.653284 2.938593 5.021604 16 C 1.737160 4.195503 7.175588 2.927111 4.237645 17 C 1.715887 6.291276 9.526933 4.952774 5.855415 18 C 2.542588 6.304296 8.766661 4.041160 5.268391 19 C 8.186937 11.507837 12.166168 7.907755 9.047271 20 C 3.981147 7.579619 9.441971 4.701128 5.957497 21 C 4.702529 8.661013 10.779075 6.013855 6.928554 22 C 6.076964 9.883427 11.560081 6.893328 7.829766 23 C 6.761865 10.151986 11.139240 6.696749 7.883962 24 C 6.290526 9.251392 9.849986 5.547858 7.043837 25 C 4.973169 7.936247 8.931220 4.417748 6.033182 26 C 5.251160 2.377663 3.626588 2.354053 2.970442 27 C 6.422960 3.628204 2.350562 2.642244 3.577383 28 C 7.601013 4.084660 1.343934 4.028885 4.582291 29 C 7.842243 3.621030 2.353931 4.941066 5.063311 30 C 6.917642 2.347548 3.612534 4.792703 4.651846 31 C 5.585046 1.357062 4.071789 3.681068 3.644804 32 H 7.952693 6.914537 6.586722 4.693776 3.120762 33 H 6.753492 3.407567 4.771634 4.196523 2.134919 34 H 4.102051 4.773617 5.744419 0.976890 3.187373 35 H 2.854393 2.261446 6.241051 3.359606 4.113737 36 H 2.452930 7.202481 10.606414 6.014478 6.774171 37 H 4.428789 8.666452 11.305985 6.515601 7.171710 38 H 6.780156 10.744236 12.599847 7.912617 8.669968 39 H 7.116225 9.697671 9.691740 5.742633 7.384492 40 H 4.909431 7.322377 7.939595 3.580947 5.559611 41 H 6.563905 4.515783 2.594669 2.242135 3.684787 42 H 8.881282 4.509843 2.595916 5.985411 6.026167 43 H 7.356388 2.558968 4.512927 5.762754 5.391683 44 H 4.123386 2.311323 6.106278 3.363085 2.074281 45 H 3.461305 3.836540 6.737237 2.729297 2.042036 46 H 4.224938 4.648965 5.543844 2.591255 5.128839 47 H 3.521393 4.384852 6.631009 3.926752 5.936684 48 H 4.645115 3.482568 4.929559 3.326011 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386573 6.351343 0.000000 9 N 9.032182 11.082038 7.618868 0.000000 10 C 1.321327 1.358105 5.660834 9.767247 0.000000 11 C 2.204452 1.320068 5.598580 11.191041 2.084646 12 C 2.424947 3.593587 3.340604 9.959423 3.461495 13 C 3.273052 4.333667 2.940219 9.942471 4.231344 14 C 4.590092 5.835515 2.468917 10.023747 5.681508 15 C 5.697364 6.823161 3.159606 10.331900 6.696089 16 C 4.679274 6.378495 1.303317 8.881249 5.936513 17 C 5.946555 7.972492 2.304717 7.761137 7.266896 18 C 5.154289 7.278160 1.375960 6.857676 6.452943 19 C 8.099107 10.212840 6.473205 1.162902 8.922970 20 C 5.515070 7.746003 2.454642 5.390816 6.724801 21 C 6.397350 8.658984 3.724056 4.831594 7.570440 22 C 7.110733 9.361014 4.867468 3.508646 8.167417 23 C 7.048373 9.235460 5.076077 2.592518 7.997687 24 C 6.253511 8.380393 4.238449 3.511217 7.195690 25 C 5.436657 7.596530 2.857638 4.834267 6.518897 26 C 3.986913 4.243772 4.400194 11.269120 4.568239 27 C 4.322868 4.253051 5.166903 11.426960 4.620007 28 C 5.395523 4.792808 6.522210 12.738437 5.445969 29 C 6.096960 5.291567 7.192617 13.831340 6.149028 30 C 5.864085 5.279805 6.666835 13.710003 6.109536 31 C 4.878973 4.778320 5.333596 12.493979 5.371233 32 H 2.099750 2.149669 6.278057 9.443835 1.081383 33 H 3.231907 2.148603 6.090905 12.142454 3.144978 34 H 3.186370 4.913326 1.900566 8.093790 4.282871 35 H 5.081851 6.100738 3.318302 10.927942 6.122339 36 H 6.807754 8.864611 3.348124 7.720455 8.117586 37 H 6.756913 8.987946 4.064872 5.637577 7.964200 38 H 7.929964 10.168244 5.828660 3.486588 8.958027 39 H 6.531987 8.525035 4.881230 3.491882 7.341428 40 H 5.060292 7.092265 2.508808 5.651378 6.108859 41 H 4.098740 4.292846 4.913940 10.614832 4.393579 42 H 7.036391 6.000566 8.269338 14.830590 6.960921 43 H 6.668404 5.982728 7.427212 14.625168 6.898455 44 H 3.257491 3.976697 4.060429 10.897964 4.124765 45 H 2.510437 4.196742 2.738134 9.140155 3.749251 46 H 5.575108 6.821537 2.963427 9.586920 6.549073 47 H 6.606350 7.830321 3.474922 10.541324 7.671756 48 H 6.033685 6.810084 4.160853 11.277269 6.882435 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314574 1.554458 0.000000 14 C 4.743954 2.547098 1.563262 0.000000 15 C 5.805414 3.914471 2.552469 1.532933 0.000000 16 C 5.407064 2.952260 2.506195 1.501664 2.481424 17 C 7.153158 4.730220 4.783262 3.914733 4.694184 18 C 6.596658 4.328009 4.230028 3.663136 4.348540 19 C 10.233345 8.882668 8.859564 8.893274 9.232707 20 C 7.286251 5.294662 5.229933 4.917743 5.467320 21 C 8.261880 6.318421 6.466003 6.131077 6.767235 22 C 9.126944 7.394970 7.527617 7.325556 7.875170 23 C 9.123496 7.595178 7.562146 7.517764 7.906954 24 C 8.247849 6.768570 6.539029 6.571643 6.834232 25 C 7.286456 5.577647 5.289399 5.211473 5.526698 26 C 3.187692 2.501957 1.520218 2.534890 3.003548 27 C 3.532213 3.554884 2.528410 3.632689 3.691206 28 C 4.169940 4.687881 3.803917 4.786134 4.703721 29 C 4.503076 5.044647 4.345764 5.136478 5.145159 30 C 4.231868 4.364761 3.844089 4.426473 4.673666 31 C 3.583251 3.092007 2.557179 3.118700 3.630076 32 H 3.128651 4.447953 5.157032 6.583540 7.539741 33 H 1.080752 2.852635 3.509395 4.807892 5.815256 34 H 4.299870 2.646987 1.921534 2.491966 3.072962 35 H 4.884270 2.750473 2.170751 1.093431 2.159263 36 H 8.073770 5.684230 5.842239 4.953426 5.699820 37 H 8.506812 6.461888 6.755434 6.299493 7.055694 38 H 9.960489 8.250283 8.487967 8.260350 8.861852 39 H 8.499364 7.238696 6.887336 7.047936 7.168302 40 H 6.748868 5.109986 4.581778 4.582209 4.738057 41 H 3.813093 3.795145 2.720213 3.876030 3.840837 42 H 5.327637 6.089440 5.430023 6.190790 6.117625 43 H 4.908631 5.047748 4.694009 5.099712 5.387349 44 H 2.742783 1.090917 2.192641 2.822192 4.234493 45 H 3.312841 1.091337 2.182384 2.746806 4.182193 46 H 5.962649 4.205550 2.767324 2.164726 1.092207 47 H 6.773799 4.714992 3.508108 2.174040 1.093154 48 H 5.768601 4.234667 2.813758 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611933 5.694785 0.000000 20 C 3.590198 2.535963 1.466984 4.227920 0.000000 21 C 4.717315 3.033422 2.501013 3.717644 1.402656 22 C 5.972032 4.411164 3.772068 2.451602 2.423884 23 C 6.315137 5.206997 4.265181 1.429617 2.798304 24 C 5.530865 4.942190 3.759608 2.452619 2.424003 25 C 4.147030 3.759848 2.481474 3.719106 1.402376 26 C 3.850646 6.217916 5.719961 10.216351 6.712022 27 C 4.871045 7.219251 6.525246 10.441390 7.321490 28 C 6.131770 8.519917 7.884580 11.775464 8.706534 29 C 6.577189 8.976065 8.528511 12.828298 9.503272 30 C 5.863449 8.197118 7.934471 12.654246 9.048460 31 C 4.511792 6.824915 6.573941 11.415879 7.714882 32 H 6.720149 7.863098 6.959905 8.695350 7.016784 33 H 5.681484 7.573234 7.148157 11.155382 7.987628 34 H 2.436899 4.156620 3.132867 7.031164 3.725043 35 H 2.120708 4.269697 4.331265 9.783944 5.693854 36 H 3.492678 1.080926 2.214341 6.611170 2.940942 37 H 4.824695 2.748078 2.727498 4.585436 2.162228 38 H 6.863815 5.080154 4.649511 2.670755 3.409359 39 H 6.174127 5.882043 4.631246 2.673093 3.409317 40 H 3.762965 4.024831 2.679409 4.595900 2.151647 41 H 4.892436 7.118452 6.248499 9.672635 6.856056 42 H 7.645441 10.047808 9.608855 13.844534 10.576389 43 H 6.507185 8.757261 8.636526 13.551190 9.826319 44 H 3.371680 5.091264 4.961232 9.805742 6.068760 45 H 2.549377 3.862340 3.478071 8.048772 4.410365 46 H 2.756479 4.803324 4.174734 8.524739 5.056581 47 H 2.704796 4.535465 4.423321 9.433500 5.598534 48 H 3.435122 5.728339 5.399937 10.195370 6.506736 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973420 9.007122 8.960867 7.861606 6.659891 27 C 8.638501 9.534802 9.287750 8.077536 7.006623 28 C 10.024859 10.919649 10.648098 9.417676 8.373277 29 C 10.785958 11.781841 11.637544 10.461391 9.333795 30 C 10.268237 11.366966 11.386290 10.302756 9.082777 31 C 8.911418 10.036343 10.117488 9.084592 7.830149 32 H 7.767759 8.191985 7.916030 7.171516 6.691976 33 H 8.995984 9.946099 9.995642 9.097676 8.054860 34 H 5.045417 5.933044 5.779359 4.671337 3.485336 35 H 6.797189 8.063802 8.385251 7.525293 6.151669 36 H 2.940096 4.261136 5.278224 5.287670 4.288203 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157243 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189346 8.969396 8.590504 7.329251 6.361906 42 H 11.864830 12.848420 12.675014 11.479309 10.375021 43 H 11.000172 12.151761 12.254353 11.216326 9.962904 44 H 7.014321 8.168966 8.489943 7.729601 6.501224 45 H 5.329207 6.429438 6.741129 6.042298 4.859146 46 H 6.421047 7.399539 7.262008 6.094436 4.867347 47 H 6.813259 7.961410 8.092943 7.109209 5.798094 48 H 7.821611 8.914103 8.894067 7.769118 6.492666 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540042 5.452116 6.246944 7.041469 7.110343 33 H 3.005199 3.443733 3.813048 3.827488 3.426466 34 H 3.193453 3.610615 4.997684 5.877928 5.633163 35 H 2.759198 4.045884 5.007394 5.058983 4.098775 36 H 7.272053 8.294676 9.590877 10.017188 9.193742 37 H 8.274125 9.080825 10.453614 11.100103 10.457545 38 H 9.982511 10.553371 11.938927 12.772132 12.312991 39 H 8.089937 8.120072 9.405244 10.541951 10.525786 40 H 5.850216 6.084818 7.429896 8.437535 8.275418 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727344 3.960875 4.888626 4.939367 4.013476 45 H 3.452643 4.466923 5.684708 6.104940 5.407939 46 H 3.330324 3.687843 4.792084 5.498168 5.264226 47 H 4.011798 4.751967 5.685653 6.009997 5.441898 48 H 2.666239 3.208420 3.971881 4.291512 3.895796 31 32 33 34 35 31 C 0.000000 32 H 6.410373 0.000000 33 H 2.984198 4.160382 0.000000 34 H 4.430066 4.909326 4.875701 0.000000 35 H 2.818657 7.099812 4.744381 3.494972 0.000000 36 H 7.823395 8.663104 8.502253 5.195315 5.216845 37 H 9.077602 8.229696 9.178543 5.573985 6.813082 38 H 10.968001 8.938136 10.786159 6.955104 8.937258 39 H 9.385616 7.226577 9.370321 4.968729 8.062646 40 H 7.080434 6.352838 7.471904 2.715922 5.603369 41 H 3.370850 5.078029 4.009125 3.171223 4.529681 42 H 3.392097 7.805707 4.589865 6.932836 6.068854 43 H 2.137197 7.919109 3.974490 6.554143 4.569025 44 H 2.784325 5.161054 2.708197 3.634634 2.580657 45 H 4.090869 4.597304 3.803144 2.545202 3.048404 46 H 4.263315 7.282317 6.129573 2.637101 3.063331 47 H 4.439143 8.512257 6.751772 3.889870 2.521344 48 H 3.086526 7.768246 5.615621 3.735132 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326097 0.000000 38 H 4.728564 2.464888 0.000000 39 H 6.301716 4.962036 4.304054 0.000000 40 H 4.754048 4.300012 4.961698 2.480046 0.000000 41 H 8.193643 8.743177 10.008952 7.269794 5.398188 42 H 11.085451 12.184661 13.843030 11.518028 9.459350 43 H 9.705016 11.105827 13.066812 11.491536 9.196110 44 H 5.978351 7.015982 8.970814 8.255469 6.074791 45 H 4.762113 5.419521 7.242093 6.628753 4.570138 46 H 5.819548 6.867198 8.431483 6.313978 3.971835 47 H 5.435329 7.015065 8.902821 7.514540 5.115522 48 H 6.733428 8.114331 9.911778 8.023838 5.638294 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448038 5.935271 4.493578 0.000000 45 H 4.541765 7.160238 6.059353 1.774411 0.000000 46 H 3.525915 6.463368 6.099648 4.760781 4.392735 47 H 4.919665 6.934747 6.023506 4.926469 4.839244 48 H 3.562681 5.197693 4.597259 4.425897 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738607 0.0661334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3308318239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2764538372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000001 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1275 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3049 1652. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003283 -0.000002228 2 9 -0.000000453 -0.000001482 -0.000001033 3 9 0.000002485 0.000003153 0.000001573 4 8 0.000000719 0.000000976 0.000000326 5 7 -0.000002190 0.000000700 0.000001119 6 7 -0.000002437 0.000001483 0.000001570 7 7 -0.000002900 0.000002360 0.000002465 8 7 0.000000410 -0.000001044 -0.000000796 9 7 -0.000000251 0.000001671 0.000001219 10 6 -0.000002829 0.000002492 0.000002418 11 6 -0.000002405 0.000001337 0.000001547 12 6 -0.000001459 -0.000000318 0.000000134 13 6 0.000000233 -0.000000096 -0.000000114 14 6 0.000000862 -0.000001335 -0.000001112 15 6 0.000002552 -0.000001095 -0.000001394 16 6 0.000000310 -0.000001746 -0.000001313 17 6 -0.000000533 -0.000002880 -0.000001862 18 6 -0.000000089 -0.000001620 -0.000001123 19 6 -0.000000148 0.000001055 0.000000904 20 6 -0.000000154 -0.000000927 -0.000000590 21 6 -0.000001025 -0.000001412 -0.000000771 22 6 -0.000001098 -0.000000717 -0.000000258 23 6 -0.000000203 0.000000420 0.000000341 24 6 0.000000629 0.000000932 0.000000404 25 6 0.000000638 0.000000271 -0.000000005 26 6 0.000000757 0.000000331 0.000000085 27 6 0.000001409 0.000001552 0.000000742 28 6 0.000001856 0.000001962 0.000000891 29 6 0.000001465 0.000001252 0.000000523 30 6 0.000000707 0.000000062 -0.000000156 31 6 0.000000387 -0.000000376 -0.000000408 32 1 -0.000003229 0.000003184 0.000003035 33 1 -0.000002293 0.000000941 0.000001225 34 1 0.000000552 0.000000491 0.000000249 35 1 0.000000488 -0.000002073 -0.000001504 36 1 -0.000000925 -0.000003574 -0.000002255 37 1 -0.000001651 -0.000002323 -0.000001208 38 1 -0.000001679 -0.000001145 -0.000000351 39 1 0.000001285 0.000001830 0.000000966 40 1 0.000001307 0.000000633 0.000000130 41 1 0.000001705 0.000002151 0.000001092 42 1 0.000001781 0.000001608 0.000000674 43 1 0.000000430 -0.000000564 -0.000000507 44 1 -0.000001899 -0.000001064 -0.000000202 45 1 -0.000001825 -0.000000725 -0.000000038 46 1 0.000002987 -0.000000324 -0.000000984 47 1 0.000003028 -0.000001916 -0.000002108 48 1 0.000002943 -0.000000813 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003574 RMS 0.000001507 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 0.000000039 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 38 DE= -2.27D-12 DEPred=-2.57D-12 R= 8.83D-01 Trust test= 8.83D-01 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00265 0.00324 0.00368 0.00404 0.00839 Eigenvalues --- 0.01002 0.01203 0.01419 0.01616 0.01664 Eigenvalues --- 0.01806 0.01880 0.02033 0.02063 0.02120 Eigenvalues --- 0.02125 0.02146 0.02171 0.02181 0.02189 Eigenvalues --- 0.02190 0.02199 0.02214 0.02217 0.02223 Eigenvalues --- 0.02230 0.02242 0.02250 0.02296 0.02446 Eigenvalues --- 0.02495 0.02521 0.03099 0.03396 0.04188 Eigenvalues --- 0.04566 0.04873 0.04984 0.05444 0.05525 Eigenvalues --- 0.05644 0.05829 0.05880 0.06202 0.07055 Eigenvalues --- 0.07370 0.08295 0.08626 0.09339 0.12549 Eigenvalues --- 0.14709 0.15196 0.15564 0.15896 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16026 0.16056 0.16191 0.16395 0.18449 Eigenvalues --- 0.19094 0.19884 0.21375 0.21993 0.22141 Eigenvalues --- 0.22803 0.23012 0.23193 0.23511 0.23756 Eigenvalues --- 0.24096 0.24742 0.24903 0.24953 0.24997 Eigenvalues --- 0.25078 0.25198 0.25746 0.25912 0.26534 Eigenvalues --- 0.26782 0.27448 0.29201 0.30515 0.30571 Eigenvalues --- 0.30892 0.33111 0.33897 0.34431 0.34501 Eigenvalues --- 0.34565 0.34637 0.34716 0.35007 0.35294 Eigenvalues --- 0.35360 0.35390 0.35397 0.35431 0.35457 Eigenvalues --- 0.35655 0.35897 0.35930 0.36237 0.36917 Eigenvalues --- 0.40011 0.41023 0.41271 0.42329 0.42439 Eigenvalues --- 0.42954 0.43713 0.45379 0.45945 0.46490 Eigenvalues --- 0.46530 0.46887 0.47123 0.47261 0.47475 Eigenvalues --- 0.47696 0.47881 0.48519 0.50009 0.50701 Eigenvalues --- 0.51953 0.52718 0.54025 0.55772 0.59015 Eigenvalues --- 0.64035 0.66883 1.26225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.27231805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64750960D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 -0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 -0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 -0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 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R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 -0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64872 0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 0.00000 0.00000 0.00000 0.00000 2.25571 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 0.00000 0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A16 1.90727 -0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A18 1.93284 -0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 0.00000 0.00000 -0.00000 -0.00000 1.89895 A21 1.91881 -0.00000 0.00000 -0.00000 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D103 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D104 3.13168 0.00000 0.00000 -0.00000 -0.00000 3.13168 D105 -0.03107 -0.00000 0.00000 0.00000 0.00000 -0.03106 D106 3.09919 -0.00000 0.00000 0.00000 0.00000 3.09919 D107 -3.13154 -0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D110 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D113 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D114 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D115 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D116 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D117 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D118 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D119 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D120 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D121 3.13145 0.00000 0.00000 -0.00000 -0.00000 3.13145 D122 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.838947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996035 7.975377 6.694661 2 9 0 -2.036655 10.788274 2.824818 3 9 0 2.442096 9.510210 0.036109 4 8 0 1.048092 8.396550 4.482556 5 7 0 1.087734 11.140177 5.107580 6 7 0 2.084957 10.850285 5.968430 7 7 0 2.744821 12.432049 4.489429 8 7 0 -0.526545 7.362007 6.472478 9 7 0 3.815082 4.284337 11.924576 10 6 0 3.051668 11.652166 5.558109 11 6 0 1.500524 12.074893 4.231081 12 6 0 -0.147768 10.400166 5.136147 13 6 0 -0.088379 9.166230 4.192635 14 6 0 -1.387539 8.313682 4.363319 15 6 0 -1.368861 7.090655 3.439338 16 6 0 -1.516093 7.867549 5.791407 17 6 0 -2.201060 7.295135 8.054645 18 6 0 -0.886214 7.038910 7.760699 19 6 0 3.019058 4.755526 11.219828 20 6 0 0.114871 6.460425 8.663597 21 6 0 -0.087492 6.430235 10.051251 22 6 0 0.859752 5.869565 10.893227 23 6 0 2.038453 5.333134 10.354618 24 6 0 2.256425 5.367092 8.970447 25 6 0 1.300040 5.926935 8.136888 26 6 0 0.049266 9.649099 2.757729 27 6 0 1.190359 9.339216 2.018294 28 6 0 1.331658 9.823192 0.725405 29 6 0 0.368001 10.619993 0.122750 30 6 0 -0.775742 10.936122 0.850174 31 6 0 -0.914294 10.450022 2.141071 32 1 0 4.012268 11.679201 6.053999 33 1 0 0.868780 12.458165 3.442394 34 1 0 0.877235 7.968550 5.343915 35 1 0 -2.246355 8.943784 4.116343 36 1 0 -2.738769 7.101289 8.972084 37 1 0 -0.984121 6.866180 10.480960 38 1 0 0.700706 5.851244 11.966539 39 1 0 3.170903 4.952766 8.558350 40 1 0 1.460662 5.949632 7.064372 41 1 0 1.965617 8.728226 2.463819 42 1 0 0.514324 10.982062 -0.889161 43 1 0 -1.561644 11.555047 0.430087 44 1 0 -0.969827 11.060779 4.857023 45 1 0 -0.293869 10.073088 6.167016 46 1 0 -0.484272 6.483149 3.642696 47 1 0 -2.260352 6.477195 3.593927 48 1 0 -1.340821 7.403447 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879394 0.000000 3 F 8.733001 5.428587 0.000000 4 O 4.628797 4.240767 4.791073 0.000000 5 N 5.404808 3.885440 5.496445 2.814199 0.000000 6 N 5.882941 5.183997 6.092272 3.050201 1.348908 7 N 7.594893 5.323105 5.334871 4.377692 2.190201 8 N 2.554206 5.227348 7.406380 2.740356 4.329366 9 N 9.347036 12.623375 13.058732 8.941486 10.045516 10 C 7.168350 5.840225 5.954162 3.971167 2.078977 11 C 6.564625 4.018034 5.006190 3.714585 1.346232 12 C 4.052307 3.010110 5.788766 2.423168 1.440451 13 C 4.016557 2.880578 4.878354 1.402865 2.473223 14 C 2.852519 2.985288 5.901062 2.439956 3.830140 15 C 3.745338 3.807357 5.653283 2.938593 5.021605 16 C 1.737160 4.195506 7.175587 2.927111 4.237644 17 C 1.715887 6.291275 9.526929 4.952769 5.855400 18 C 2.542588 6.304298 8.766657 4.041157 5.268387 19 C 8.186936 11.507845 12.166162 7.907756 9.047285 20 C 3.981147 7.579623 9.441966 4.701126 5.957499 21 C 4.702529 8.661009 10.779060 6.013843 6.928535 22 C 6.076964 9.883426 11.560066 6.893318 7.829753 23 C 6.761864 10.151993 11.139234 6.696749 7.883973 24 C 6.290524 9.251406 9.849990 5.547869 7.043870 25 C 4.973167 7.936261 8.931225 4.417761 6.033214 26 C 5.251156 2.377664 3.626588 2.354052 2.970443 27 C 6.422956 3.628205 2.350562 2.642243 3.577384 28 C 7.601011 4.084660 1.343934 4.028883 4.582293 29 C 7.842241 3.621030 2.353931 4.941065 5.063313 30 C 6.917640 2.347548 3.612534 4.792702 4.651848 31 C 5.585042 1.357063 4.071788 3.681068 3.644805 32 H 7.952677 6.914538 6.586726 4.693780 3.120762 33 H 6.753475 3.407563 4.771639 4.196523 2.134919 34 H 4.102046 4.773620 5.744416 0.976891 3.187378 35 H 2.854392 2.261450 6.241051 3.359607 4.113738 36 H 2.452931 7.202479 10.606409 6.014473 6.774152 37 H 4.428789 8.666439 11.305962 6.515579 7.171669 38 H 6.780157 10.744230 12.599827 7.912601 8.669943 39 H 7.116223 9.697691 9.691752 5.742654 7.384542 40 H 4.909428 7.322398 7.939611 3.580977 5.559664 41 H 6.563901 4.515783 2.594669 2.242133 3.684788 42 H 8.881280 4.509843 2.595915 5.985410 6.026169 43 H 7.356386 2.558967 4.512927 5.762754 5.391685 44 H 4.123365 2.311328 6.106283 3.363085 2.074281 45 H 3.461286 3.836546 6.737237 2.729294 2.042036 46 H 4.224948 4.648969 5.543844 2.591256 5.128840 47 H 3.521410 4.384857 6.631008 3.926753 5.936684 48 H 4.645124 3.482572 4.929557 3.326010 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386581 6.351350 0.000000 9 N 9.032202 11.082060 7.618867 0.000000 10 C 1.321327 1.358105 5.660843 9.767272 0.000000 11 C 2.204452 1.320068 5.598586 11.191059 2.084646 12 C 2.424946 3.593587 3.340608 9.959433 3.461495 13 C 3.273054 4.333669 2.940220 9.942474 4.231347 14 C 4.590094 5.835516 2.468916 10.023745 5.681510 15 C 5.697366 6.823164 3.159599 10.331889 6.696092 16 C 4.679275 6.378494 1.303317 8.881249 5.936513 17 C 5.946540 7.972477 2.304718 7.761136 7.266881 18 C 5.154286 7.278157 1.375960 6.857676 6.452941 19 C 8.099125 10.212859 6.473205 1.162902 8.922991 20 C 5.515074 7.746006 2.454642 5.390816 6.724805 21 C 6.397328 8.658962 3.724054 4.831594 7.570417 22 C 7.110719 9.360999 4.867466 3.508646 8.167402 23 C 7.048388 9.235475 5.076076 2.592518 7.997704 24 C 6.253553 8.380434 4.238450 3.511217 7.195736 25 C 5.436698 7.596568 2.857640 4.834267 6.518939 26 C 3.986914 4.243773 4.400195 11.269122 4.568241 27 C 4.322870 4.253054 5.166902 11.426958 4.620010 28 C 5.395525 4.792812 6.522208 12.738435 5.445972 29 C 6.096962 5.291570 7.192616 13.831340 6.149031 30 C 5.864087 5.279805 6.666836 13.710006 6.109537 31 C 4.878975 4.778320 5.333599 12.493984 5.371234 32 H 2.099750 2.149670 6.278066 9.443864 1.081383 33 H 3.231907 2.148604 6.090909 12.142469 3.144978 34 H 3.186379 4.913333 1.900565 8.093792 4.282880 35 H 5.081853 6.100740 3.318303 10.927943 6.122342 36 H 6.807734 8.864590 3.348124 7.720452 8.117566 37 H 6.756868 8.987900 4.064867 5.637578 7.964152 38 H 7.929935 10.168214 5.828658 3.486588 8.957996 39 H 6.532052 8.525100 4.881232 3.491881 7.341500 40 H 5.060359 7.092328 2.508812 5.651378 6.108930 41 H 4.098741 4.292850 4.913937 10.614829 4.393583 42 H 7.036392 6.000568 8.269338 14.830589 6.960923 43 H 6.668406 5.982728 7.427214 14.625173 6.898456 44 H 3.257490 3.976697 4.060432 10.897973 4.124765 45 H 2.510436 4.196741 2.738139 9.140164 3.749250 46 H 5.575110 6.821540 2.963418 9.586905 6.549077 47 H 6.606352 7.830323 3.474915 10.541310 7.671759 48 H 6.033687 6.810086 4.160847 11.277257 6.882437 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743954 2.547099 1.563262 0.000000 15 C 5.805416 3.914472 2.552470 1.532933 0.000000 16 C 5.407063 2.952258 2.506194 1.501664 2.481425 17 C 7.153143 4.730207 4.783256 3.914733 4.694190 18 C 6.596654 4.328004 4.230025 3.663135 4.348539 19 C 10.233361 8.882676 8.859567 8.893272 9.232697 20 C 7.286253 5.294662 5.229933 4.917742 5.467315 21 C 8.261860 6.318404 6.465992 6.131073 6.767233 22 C 9.126931 7.394959 7.527609 7.325553 7.875166 23 C 9.123508 7.595184 7.562148 7.517762 7.906944 24 C 8.247883 6.768593 6.539041 6.571643 6.834218 25 C 7.286488 5.577669 5.289411 5.211474 5.526685 26 C 3.187693 2.501959 1.520218 2.534890 3.003550 27 C 3.532216 3.554885 2.528409 3.632688 3.691206 28 C 4.169944 4.687883 3.803918 4.786133 4.703721 29 C 4.503079 5.044649 4.345764 5.136479 5.145160 30 C 4.231869 4.364764 3.844090 4.426475 4.673668 31 C 3.583251 3.092010 2.557180 3.118701 3.630079 32 H 3.128652 4.447953 5.157035 6.583542 7.539745 33 H 1.080752 2.852635 3.509395 4.807891 5.815257 34 H 4.299876 2.646990 1.921534 2.491964 3.072956 35 H 4.884271 2.750475 2.170751 1.093430 2.159263 36 H 8.073751 5.684214 5.842233 4.953426 5.699828 37 H 8.506770 6.461855 6.755414 6.299487 7.055697 38 H 9.960463 8.250264 8.487954 8.260346 8.861851 39 H 8.499419 7.238731 6.887356 7.047938 7.168285 40 H 6.748922 5.110025 4.581802 4.582212 4.738038 41 H 3.813097 3.795145 2.720212 3.876029 3.840836 42 H 5.327640 6.089443 5.430023 6.190791 6.117625 43 H 4.908632 5.047752 4.694009 5.099714 5.387351 44 H 2.742784 1.090917 2.192641 2.822192 4.234494 45 H 3.312841 1.091337 2.182383 2.746806 4.182193 46 H 5.962651 4.205550 2.767325 2.164726 1.092207 47 H 6.773800 4.714992 3.508108 2.174040 1.093154 48 H 5.768602 4.234668 2.813758 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727874 6.611932 5.694784 0.000000 20 C 3.590198 2.535962 1.466984 4.227919 0.000000 21 C 4.717313 3.033424 2.501013 3.717644 1.402656 22 C 5.972031 4.411165 3.772068 2.451602 2.423884 23 C 6.315137 5.206995 4.265180 1.429617 2.798304 24 C 5.530866 4.942188 3.759607 2.452619 2.424002 25 C 4.147031 3.759846 2.481474 3.719106 1.402377 26 C 3.850645 6.217912 5.719958 10.216352 6.712021 27 C 4.871044 7.219247 6.525242 10.441388 7.321487 28 C 6.131770 8.519914 7.884577 11.775461 8.706530 29 C 6.577189 8.976063 8.528509 12.828298 9.503270 30 C 5.863450 8.197117 7.934471 12.654249 9.048461 31 C 4.511794 6.824913 6.573941 11.415883 7.714883 32 H 6.720150 7.863083 6.959903 8.695375 7.016789 33 H 5.681482 7.573220 7.148153 11.155395 7.987629 34 H 2.436897 4.156615 3.132863 7.031166 3.725041 35 H 2.120708 4.269697 4.331265 9.783945 5.693854 36 H 3.492678 1.080926 2.214341 6.611167 2.940941 37 H 4.824691 2.748081 2.727497 4.585437 2.162228 38 H 6.863813 5.080156 4.649511 2.670755 3.409359 39 H 6.174128 5.882040 4.631246 2.673093 3.409317 40 H 3.762966 4.024827 2.679408 4.595901 2.151647 41 H 4.892434 7.118447 6.248493 9.672631 6.856051 42 H 7.645441 10.047806 9.608852 13.844533 10.576387 43 H 6.507186 8.757259 8.636526 13.551194 9.826320 44 H 3.371676 5.091247 4.961226 9.805750 6.068759 45 H 2.549375 3.862324 3.478065 8.048781 4.410365 46 H 2.756479 4.803329 4.174731 8.524725 5.056574 47 H 2.704796 4.535476 4.423321 9.433487 5.598529 48 H 3.435122 5.728344 5.399935 10.195359 6.506731 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417300 2.791873 2.411676 1.386693 0.000000 26 C 7.973409 9.007114 8.960868 7.861616 6.659902 27 C 8.638487 9.534790 9.287748 8.077543 7.006631 28 C 10.024846 10.919637 10.648095 9.417682 8.373284 29 C 10.785947 11.781831 11.637543 10.461398 9.333803 30 C 10.268229 11.366959 11.386291 10.302765 9.082787 31 C 8.911410 10.036337 10.117491 9.084603 7.830160 32 H 7.767735 8.191969 7.916050 7.171568 6.692023 33 H 8.995965 9.946087 9.995652 9.097706 8.054888 34 H 5.045406 5.933036 5.779359 4.671348 3.485348 35 H 6.797186 8.063800 8.385251 7.525296 6.151672 36 H 2.940099 4.261137 5.278222 5.287666 4.288198 37 H 1.085653 2.136135 3.391482 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876700 3.410804 2.157243 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146093 1.084714 41 H 8.189331 8.969382 8.590499 7.329257 6.361913 42 H 11.864819 12.848410 12.675012 11.479316 10.375029 43 H 11.000165 12.151756 12.254356 11.216336 9.962914 44 H 7.014304 8.168955 8.489949 7.729621 6.501243 45 H 5.329189 6.429426 6.741136 6.042320 4.859169 46 H 6.421044 7.399533 7.261995 6.094418 4.867330 47 H 6.813263 7.961410 8.092932 7.109189 5.798075 48 H 7.821608 8.914098 8.894057 7.769105 6.492655 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540045 5.452119 6.246947 7.041471 7.110345 33 H 3.005199 3.443736 3.813053 3.827492 3.426467 34 H 3.193452 3.610613 4.997682 5.877927 5.633163 35 H 2.759198 4.045884 5.007394 5.058984 4.098777 36 H 7.272048 8.294671 9.590873 10.017185 9.193740 37 H 8.274106 9.080803 10.453593 11.100083 10.457528 38 H 9.982498 10.553354 11.938910 12.772117 12.312979 39 H 8.089955 8.120088 9.405259 10.541967 10.525803 40 H 5.850237 6.084838 7.429913 8.437552 8.275436 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384928 2.166175 1.084981 44 H 2.727347 3.960879 4.888632 4.939373 4.013483 45 H 3.452643 4.466922 5.684709 6.104943 5.407942 46 H 3.330326 3.687844 4.792085 5.498169 5.264228 47 H 4.011800 4.751967 5.685653 6.009998 5.441900 48 H 2.666240 3.208420 3.971881 4.291512 3.895799 31 32 33 34 35 31 C 0.000000 32 H 6.410374 0.000000 33 H 2.984197 4.160383 0.000000 34 H 4.430066 4.909336 4.875705 0.000000 35 H 2.818660 7.099815 4.744380 3.494971 0.000000 36 H 7.823392 8.663083 8.502235 5.195309 5.216846 37 H 9.077585 8.229645 9.178505 5.573966 6.813077 38 H 10.967990 8.938101 10.786135 6.955091 8.937255 39 H 9.385634 7.226659 9.370368 4.968748 8.062650 40 H 7.080453 6.352913 7.471951 2.715951 5.603373 41 H 3.370850 5.078034 4.009128 3.171220 4.529680 42 H 3.392097 7.805709 4.589869 6.932835 6.068855 43 H 2.137197 7.919110 3.974491 6.554144 4.569028 44 H 2.784331 5.161053 2.708198 3.634636 2.580658 45 H 4.090873 4.597303 3.803145 2.545203 3.048407 46 H 4.263318 7.282322 6.129575 2.637094 3.063331 47 H 4.439146 8.512260 6.751772 3.889865 2.521343 48 H 3.086528 7.768249 5.615623 3.735126 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326107 0.000000 38 H 4.728568 2.464889 0.000000 39 H 6.301710 4.962036 4.304055 0.000000 40 H 4.754041 4.300012 4.961699 2.480047 0.000000 41 H 8.193637 8.743153 10.008932 7.269809 5.398208 42 H 11.085449 12.184641 13.843015 11.518042 9.459366 43 H 9.705015 11.105812 13.066802 11.491553 9.196127 44 H 5.978332 7.015949 8.970795 8.255501 6.074825 45 H 4.762093 5.419485 7.242072 6.628788 4.570177 46 H 5.819556 6.867198 8.431479 6.313955 3.971810 47 H 5.435343 7.015077 8.902826 7.514513 5.115492 48 H 6.733436 8.114331 9.911775 8.023821 5.638278 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525544 0.000000 44 H 4.448040 5.935278 4.493585 0.000000 45 H 4.541762 7.160241 6.059357 1.774411 0.000000 46 H 3.525915 6.463369 6.099651 4.760782 4.392733 47 H 4.919664 6.934748 6.023509 4.926469 4.839244 48 H 3.562680 5.197693 4.597262 4.425899 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333912 0.0738606 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3306608144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2762828346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000004 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1275 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2580 477. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000289 -0.000003314 -0.000002124 2 9 -0.000000153 -0.000001666 -0.000001011 3 9 0.000002650 0.000003101 0.000001462 4 8 0.000000819 0.000000718 0.000000454 5 7 -0.000001973 0.000000918 0.000001088 6 7 -0.000002428 0.000001515 0.000001588 7 7 -0.000002795 0.000002646 0.000002374 8 7 0.000000459 -0.000001068 -0.000000720 9 7 -0.000000312 0.000001703 0.000001156 10 6 -0.000003028 0.000002154 0.000002503 11 6 -0.000002582 0.000001093 0.000001568 12 6 -0.000001541 -0.000000513 0.000000076 13 6 0.000000342 0.000000149 -0.000000174 14 6 0.000000747 -0.000001570 -0.000001150 15 6 0.000002623 -0.000000922 -0.000001328 16 6 0.000000413 -0.000001623 -0.000001350 17 6 -0.000000561 -0.000002844 -0.000002009 18 6 -0.000000158 -0.000001625 -0.000001000 19 6 -0.000000082 0.000001045 0.000000979 20 6 -0.000000119 -0.000000948 -0.000000637 21 6 -0.000001010 -0.000001413 -0.000000787 22 6 -0.000000975 -0.000000805 -0.000000291 23 6 -0.000000304 0.000000463 0.000000280 24 6 0.000000695 0.000000926 0.000000570 25 6 0.000000559 0.000000306 0.000000007 26 6 0.000000540 0.000000371 0.000000068 27 6 0.000001560 0.000001553 0.000000647 28 6 0.000001673 0.000001997 0.000001114 29 6 0.000001508 0.000001253 0.000000408 30 6 0.000000760 0.000000029 -0.000000109 31 6 0.000000077 -0.000000282 -0.000000113 32 1 -0.000003186 0.000003215 0.000003013 33 1 -0.000002275 0.000000968 0.000001195 34 1 0.000000575 0.000000548 0.000000220 35 1 0.000000435 -0.000001905 -0.000001573 36 1 -0.000000918 -0.000003572 -0.000002313 37 1 -0.000001668 -0.000002366 -0.000001204 38 1 -0.000001696 -0.000001165 -0.000000378 39 1 0.000001276 0.000001861 0.000000958 40 1 0.000001346 0.000000652 0.000000115 41 1 0.000001680 0.000002153 0.000001053 42 1 0.000001765 0.000001620 0.000000667 43 1 0.000000437 -0.000000562 -0.000000522 44 1 -0.000001958 -0.000001003 -0.000000306 45 1 -0.000001857 -0.000000705 -0.000000023 46 1 0.000002989 -0.000000331 -0.000000984 47 1 0.000003003 -0.000001934 -0.000002110 48 1 0.000002939 -0.000000824 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000057 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 39 DE= 2.73D-12 DEPred=-6.84D-12 R=-3.99D-01 Trust test=-3.99D-01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00326 0.00379 0.00396 0.00844 Eigenvalues --- 0.00993 0.01197 0.01421 0.01635 0.01665 Eigenvalues --- 0.01809 0.01880 0.02036 0.02064 0.02119 Eigenvalues --- 0.02125 0.02143 0.02170 0.02183 0.02186 Eigenvalues --- 0.02190 0.02199 0.02214 0.02217 0.02223 Eigenvalues --- 0.02227 0.02242 0.02249 0.02296 0.02445 Eigenvalues --- 0.02495 0.02526 0.03100 0.03391 0.04151 Eigenvalues --- 0.04570 0.04869 0.05014 0.05454 0.05530 Eigenvalues --- 0.05643 0.05858 0.05869 0.06203 0.07016 Eigenvalues --- 0.07366 0.08294 0.08662 0.09312 0.12569 Eigenvalues --- 0.14725 0.15258 0.15577 0.15895 0.15985 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16025 0.16057 0.16201 0.16412 0.18388 Eigenvalues --- 0.19090 0.19941 0.21347 0.22001 0.22163 Eigenvalues --- 0.22753 0.23005 0.23232 0.23513 0.23723 Eigenvalues --- 0.24122 0.24718 0.24901 0.24954 0.24999 Eigenvalues --- 0.25094 0.25237 0.25791 0.25925 0.26564 Eigenvalues --- 0.26774 0.27468 0.29216 0.30479 0.30545 Eigenvalues --- 0.30915 0.33144 0.33893 0.34431 0.34505 Eigenvalues --- 0.34607 0.34628 0.34718 0.35006 0.35294 Eigenvalues --- 0.35360 0.35390 0.35396 0.35431 0.35459 Eigenvalues --- 0.35657 0.35900 0.35932 0.36222 0.36935 Eigenvalues --- 0.40037 0.40914 0.41297 0.42333 0.42425 Eigenvalues --- 0.42959 0.43766 0.45380 0.45985 0.46487 Eigenvalues --- 0.46620 0.46885 0.47123 0.47264 0.47440 Eigenvalues --- 0.47670 0.47868 0.48508 0.49905 0.50698 Eigenvalues --- 0.52020 0.52797 0.54008 0.55796 0.59042 Eigenvalues --- 0.64053 0.66861 1.26264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.90198591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62139413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 -0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 -0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 -0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 -0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A5 2.25571 -0.00000 0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96261 -0.00000 0.00000 0.00000 0.00000 1.96261 A9 2.01258 0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A11 2.14980 -0.00000 0.00000 -0.00000 -0.00000 2.14980 A12 1.92779 -0.00000 0.00000 0.00000 0.00000 1.92779 A13 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A14 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A15 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A16 1.90727 0.00000 0.00000 -0.00000 -0.00000 1.90727 A17 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 0.00000 0.00000 -0.00000 -0.00000 1.93284 A19 1.91830 0.00000 0.00000 0.00000 0.00000 1.91830 A20 1.89895 -0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A22 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A23 1.87128 0.00000 0.00000 0.00000 0.00000 1.87128 A24 1.91228 0.00000 0.00000 -0.00000 -0.00000 1.91228 A25 1.90100 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A26 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A27 1.93818 -0.00000 0.00000 -0.00000 -0.00000 1.93818 A28 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A31 1.91048 0.00000 0.00000 0.00000 0.00000 1.91048 A32 1.89523 -0.00000 0.00000 0.00000 0.00000 1.89523 A33 1.91921 0.00000 0.00000 -0.00000 -0.00000 1.91921 A34 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A35 1.92768 0.00000 0.00000 0.00000 0.00000 1.92768 A36 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A37 1.89307 -0.00000 0.00000 -0.00000 -0.00000 1.89307 A38 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A39 1.98143 -0.00000 0.00000 -0.00000 -0.00000 1.98143 A40 2.15193 -0.00000 0.00000 -0.00000 -0.00000 2.15193 A41 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A42 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24635 -0.00000 0.00000 0.00000 0.00000 2.24635 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08340 -0.00000 0.00000 -0.00000 -0.00000 2.08340 A47 2.20931 0.00000 0.00000 0.00000 0.00000 2.20931 A48 2.11640 0.00000 0.00000 0.00000 0.00000 2.11640 A49 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A50 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07751 A51 2.10732 0.00000 0.00000 0.00000 0.00000 2.10733 A52 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A53 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A54 2.08960 0.00000 0.00000 0.00000 0.00000 2.08960 A55 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A56 2.09039 -0.00000 0.00000 0.00000 0.00000 2.09039 A57 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A58 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A59 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A60 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A61 2.09069 0.00000 0.00000 0.00000 0.00000 2.09069 A62 2.10254 -0.00000 0.00000 -0.00000 -0.00000 2.10254 A63 2.10677 0.00000 0.00000 0.00000 0.00000 2.10677 A64 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A65 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A66 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A67 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A68 2.04640 0.00000 0.00000 0.00000 0.00000 2.04640 A69 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A70 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A71 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A72 2.07231 0.00000 0.00000 -0.00000 -0.00000 2.07231 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A75 2.06458 -0.00000 0.00000 -0.00000 -0.00000 2.06458 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12072 -0.00000 0.00000 -0.00000 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0.03027 D103 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D104 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D105 -0.03106 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D106 3.09919 0.00000 0.00000 -0.00000 -0.00000 3.09919 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D110 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D113 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D114 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D117 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D118 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D119 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D120 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D121 3.13145 0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.598694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996042 7.975362 6.694656 2 9 0 -2.036652 10.788280 2.824827 3 9 0 2.442084 9.510207 0.036100 4 8 0 1.048090 8.396543 4.482551 5 7 0 1.087746 11.140169 5.107577 6 7 0 2.084970 10.850269 5.968424 7 7 0 2.744840 12.432030 4.489423 8 7 0 -0.526546 7.362014 6.472482 9 7 0 3.815088 4.284364 11.924586 10 6 0 3.051685 11.652143 5.558101 11 6 0 1.500540 12.074882 4.231077 12 6 0 -0.147761 10.400165 5.136146 13 6 0 -0.088379 9.166229 4.192634 14 6 0 -1.387541 8.313686 4.363321 15 6 0 -1.368872 7.090662 3.439338 16 6 0 -1.516094 7.867551 5.791408 17 6 0 -2.201068 7.295118 8.054639 18 6 0 -0.886218 7.038906 7.760699 19 6 0 3.019062 4.755546 11.219837 20 6 0 0.114868 6.460426 8.663599 21 6 0 -0.087511 6.430205 10.051249 22 6 0 0.859735 5.869542 10.893228 23 6 0 2.038455 5.333147 10.354624 24 6 0 2.256443 5.367134 8.970457 25 6 0 1.300056 5.926971 8.136895 26 6 0 0.049264 9.649099 2.757728 27 6 0 1.190354 9.339213 2.018289 28 6 0 1.331650 9.823191 0.725401 29 6 0 0.367994 10.619997 0.122751 30 6 0 -0.775745 10.936128 0.850179 31 6 0 -0.914295 10.450026 2.141076 32 1 0 4.012287 11.679172 6.053988 33 1 0 0.868796 12.458159 3.442393 34 1 0 0.877236 7.968549 5.343914 35 1 0 -2.246355 8.943793 4.116349 36 1 0 -2.738780 7.101264 8.972075 37 1 0 -0.984155 6.866122 10.480956 38 1 0 0.700675 5.851198 11.966537 39 1 0 3.170935 4.952837 8.558364 40 1 0 1.460691 5.949690 7.064382 41 1 0 1.965611 8.728219 2.463809 42 1 0 0.514314 10.982068 -0.889161 43 1 0 -1.561647 11.555058 0.430096 44 1 0 -0.969816 11.060782 4.857021 45 1 0 -0.293863 10.073088 6.167015 46 1 0 -0.484285 6.483151 3.642692 47 1 0 -2.260365 6.477205 3.593928 48 1 0 -1.340834 7.403455 2.392296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879397 0.000000 3 F 8.733003 5.428587 0.000000 4 O 4.628802 4.240766 4.791075 0.000000 5 N 5.404826 3.885439 5.496444 2.814199 0.000000 6 N 5.882957 5.183995 6.092271 3.050198 1.348908 7 N 7.594911 5.323106 5.334867 4.377690 2.190201 8 N 2.554206 5.227342 7.406384 2.740356 4.329360 9 N 9.347038 12.623367 13.058739 8.941485 10.045499 10 C 7.168366 5.840224 5.954159 3.971163 2.078977 11 C 6.564642 4.018036 5.006186 3.714583 1.346232 12 C 4.052324 3.010106 5.788765 2.423169 1.440451 13 C 4.016564 2.880576 4.878354 1.402865 2.473223 14 C 2.852518 2.985284 5.901063 2.439956 3.830139 15 C 3.745327 3.807353 5.653284 2.938593 5.021604 16 C 1.737160 4.195502 7.175589 2.927111 4.237645 17 C 1.715887 6.291275 9.526933 4.952775 5.855415 18 C 2.542588 6.304295 8.766662 4.041161 5.268391 19 C 8.186938 11.507837 12.166169 7.907756 9.047270 20 C 3.981147 7.579619 9.441973 4.701129 5.957497 21 C 4.702529 8.661013 10.779077 6.013857 6.928555 22 C 6.076965 9.883427 11.560083 6.893329 7.829767 23 C 6.761865 10.151986 11.139241 6.696750 7.883961 24 C 6.290526 9.251392 9.849987 5.547858 7.043835 25 C 4.973169 7.936246 8.931220 4.417748 6.033181 26 C 5.251160 2.377663 3.626588 2.354053 2.970442 27 C 6.422960 3.628204 2.350562 2.642244 3.577383 28 C 7.601013 4.084660 1.343934 4.028885 4.582291 29 C 7.842242 3.621030 2.353932 4.941067 5.063311 30 C 6.917642 2.347548 3.612534 4.792703 4.651846 31 C 5.585045 1.357062 4.071789 3.681068 3.644804 32 H 7.952693 6.914537 6.586723 4.693775 3.120762 33 H 6.753492 3.407567 4.771634 4.196523 2.134919 34 H 4.102052 4.773617 5.744419 0.976890 3.187372 35 H 2.854393 2.261445 6.241051 3.359607 4.113736 36 H 2.452930 7.202480 10.606414 6.014479 6.774171 37 H 4.428789 8.666452 11.305987 6.515602 7.171712 38 H 6.780156 10.744236 12.599849 7.912618 8.669969 39 H 7.116226 9.697670 9.691740 5.742632 7.384489 40 H 4.909431 7.322376 7.939595 3.580947 5.559608 41 H 6.563905 4.515783 2.594669 2.242136 3.684788 42 H 8.881281 4.509843 2.595916 5.985411 6.026167 43 H 7.356387 2.558968 4.512927 5.762755 5.391683 44 H 4.123386 2.311322 6.106278 3.363085 2.074281 45 H 3.461305 3.836539 6.737238 2.729297 2.042036 46 H 4.224938 4.648965 5.543844 2.591255 5.128838 47 H 3.521393 4.384852 6.631008 3.926752 5.936683 48 H 4.645115 3.482569 4.929558 3.326011 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386572 6.351343 0.000000 9 N 9.032180 11.082036 7.618868 0.000000 10 C 1.321327 1.358105 5.660834 9.767245 0.000000 11 C 2.204452 1.320068 5.598580 11.191039 2.084646 12 C 2.424946 3.593587 3.340604 9.959423 3.461495 13 C 3.273051 4.333667 2.940219 9.942471 4.231344 14 C 4.590091 5.835515 2.468917 10.023747 5.681507 15 C 5.697363 6.823161 3.159606 10.331901 6.696088 16 C 4.679273 6.378495 1.303317 8.881250 5.936512 17 C 5.946555 7.972493 2.304717 7.761138 7.266897 18 C 5.154289 7.278160 1.375960 6.857677 6.452943 19 C 8.099105 10.212838 6.473205 1.162902 8.922968 20 C 5.515069 7.746002 2.454642 5.390817 6.724800 21 C 6.397351 8.658985 3.724056 4.831594 7.570440 22 C 7.110734 9.361014 4.867468 3.508646 8.167417 23 C 7.048372 9.235459 5.076077 2.592518 7.997686 24 C 6.253509 8.380391 4.238449 3.511217 7.195688 25 C 5.436655 7.596529 2.857637 4.834268 6.518894 26 C 3.986913 4.243773 4.400194 11.269121 4.568239 27 C 4.322868 4.253051 5.166904 11.426961 4.620007 28 C 5.395523 4.792809 6.522211 12.738438 5.445969 29 C 6.096960 5.291568 7.192617 13.831341 6.149029 30 C 5.864085 5.279805 6.666835 13.710004 6.109536 31 C 4.878973 4.778320 5.333597 12.493979 5.371233 32 H 2.099750 2.149669 6.278056 9.443833 1.081383 33 H 3.231907 2.148604 6.090905 12.142453 3.144978 34 H 3.186368 4.913325 1.900567 8.093790 4.282870 35 H 5.081850 6.100738 3.318303 10.927943 6.122339 36 H 6.807755 8.864611 3.348124 7.720456 8.117586 37 H 6.756915 8.987948 4.064872 5.637577 7.964202 38 H 7.929965 10.168245 5.828660 3.486588 8.958028 39 H 6.531984 8.525032 4.881229 3.491882 7.341424 40 H 5.060289 7.092263 2.508808 5.651378 6.108856 41 H 4.098740 4.292847 4.913941 10.614834 4.393579 42 H 7.036391 6.000567 8.269339 14.830591 6.960922 43 H 6.668404 5.982729 7.427212 14.625169 6.898456 44 H 3.257491 3.976697 4.060429 10.897963 4.124765 45 H 2.510437 4.196741 2.738134 9.140154 3.749251 46 H 5.575107 6.821537 2.963427 9.586920 6.549073 47 H 6.606349 7.830321 3.474923 10.541325 7.671756 48 H 6.033684 6.810084 4.160853 11.277269 6.882434 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314574 1.554458 0.000000 14 C 4.743953 2.547098 1.563262 0.000000 15 C 5.805413 3.914471 2.552469 1.532933 0.000000 16 C 5.407064 2.952260 2.506195 1.501664 2.481425 17 C 7.153158 4.730221 4.783262 3.914733 4.694184 18 C 6.596658 4.328009 4.230028 3.663136 4.348540 19 C 10.233344 8.882667 8.859565 8.893274 9.232708 20 C 7.286250 5.294661 5.229934 4.917743 5.467320 21 C 8.261881 6.318421 6.466003 6.131077 6.767235 22 C 9.126945 7.394970 7.527617 7.325556 7.875170 23 C 9.123495 7.595177 7.562146 7.517764 7.906954 24 C 8.247847 6.768569 6.539029 6.571643 6.834232 25 C 7.286454 5.577645 5.289398 5.211473 5.526699 26 C 3.187692 2.501957 1.520218 2.534890 3.003548 27 C 3.532213 3.554884 2.528410 3.632689 3.691206 28 C 4.169940 4.687881 3.803917 4.786134 4.703721 29 C 4.503076 5.044647 4.345764 5.136478 5.145159 30 C 4.231868 4.364761 3.844089 4.426473 4.673666 31 C 3.583251 3.092007 2.557179 3.118700 3.630077 32 H 3.128651 4.447953 5.157032 6.583539 7.539741 33 H 1.080752 2.852635 3.509395 4.807892 5.815256 34 H 4.299870 2.646987 1.921534 2.491966 3.072962 35 H 4.884270 2.750473 2.170751 1.093431 2.159263 36 H 8.073770 5.684231 5.842240 4.953425 5.699819 37 H 8.506813 6.461889 6.755435 6.299494 7.055694 38 H 9.960490 8.250284 8.487968 8.260350 8.861852 39 H 8.499362 7.238694 6.887335 7.047935 7.168303 40 H 6.748865 5.109984 4.581777 4.582209 4.738058 41 H 3.813093 3.795145 2.720213 3.876030 3.840836 42 H 5.327637 6.089440 5.430023 6.190790 6.117625 43 H 4.908632 5.047748 4.694009 5.099712 5.387349 44 H 2.742783 1.090917 2.192641 2.822192 4.234492 45 H 3.312841 1.091337 2.182384 2.746806 4.182193 46 H 5.962648 4.205550 2.767324 2.164726 1.092207 47 H 6.773798 4.714992 3.508108 2.174040 1.093154 48 H 5.768600 4.234667 2.813757 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611934 5.694785 0.000000 20 C 3.590198 2.535963 1.466984 4.227920 0.000000 21 C 4.717315 3.033422 2.501013 3.717644 1.402656 22 C 5.972032 4.411164 3.772068 2.451603 2.423884 23 C 6.315137 5.206997 4.265181 1.429618 2.798304 24 C 5.530865 4.942191 3.759608 2.452619 2.424003 25 C 4.147030 3.759848 2.481474 3.719106 1.402377 26 C 3.850646 6.217916 5.719961 10.216352 6.712023 27 C 4.871045 7.219251 6.525246 10.441391 7.321491 28 C 6.131770 8.519917 7.884581 11.775465 8.706535 29 C 6.577189 8.976065 8.528512 12.828299 9.503273 30 C 5.863449 8.197118 7.934471 12.654247 9.048461 31 C 4.511792 6.824915 6.573941 11.415879 7.714882 32 H 6.720148 7.863098 6.959905 8.695348 7.016783 33 H 5.681484 7.573234 7.148157 11.155381 7.987628 34 H 2.436899 4.156621 3.132867 7.031165 3.725044 35 H 2.120708 4.269697 4.331265 9.783944 5.693854 36 H 3.492678 1.080926 2.214341 6.611171 2.940942 37 H 4.824695 2.748077 2.727498 4.585436 2.162228 38 H 6.863815 5.080154 4.649511 2.670756 3.409359 39 H 6.174127 5.882044 4.631246 2.673093 3.409317 40 H 3.762965 4.024832 2.679409 4.595901 2.151647 41 H 4.892436 7.118453 6.248500 9.672637 6.856058 42 H 7.645441 10.047808 9.608855 13.844535 10.576390 43 H 6.507185 8.757260 8.636526 13.551190 9.826319 44 H 3.371679 5.091264 4.961232 9.805741 6.068760 45 H 2.549377 3.862340 3.478070 8.048772 4.410365 46 H 2.756479 4.803323 4.174734 8.524740 5.056581 47 H 2.704796 4.535465 4.423321 9.433501 5.598534 48 H 3.435122 5.728339 5.399937 10.195371 6.506736 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973420 9.007123 8.960868 7.861606 6.659891 27 C 8.638502 9.534803 9.287751 8.077536 7.006623 28 C 10.024860 10.919650 10.648099 9.417677 8.373278 29 C 10.785959 11.781842 11.637545 10.461391 9.333795 30 C 10.268238 11.366966 11.386290 10.302755 9.082777 31 C 8.911419 10.036343 10.117488 9.084592 7.830149 32 H 7.767760 8.191985 7.916029 7.171513 6.691974 33 H 8.995984 9.946100 9.995641 9.097675 8.054859 34 H 5.045418 5.933045 5.779359 4.671337 3.485335 35 H 6.797189 8.063802 8.385251 7.525293 6.151669 36 H 2.940096 4.261136 5.278225 5.287671 4.288203 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189348 8.969398 8.590505 7.329252 6.361907 42 H 11.864831 12.848421 12.675015 11.479309 10.375022 43 H 11.000172 12.151762 12.254353 11.216326 9.962904 44 H 7.014321 8.168967 8.489943 7.729600 6.501223 45 H 5.329207 6.429438 6.741129 6.042296 4.859145 46 H 6.421047 7.399539 7.262008 6.094437 4.867347 47 H 6.813259 7.961411 8.092943 7.109210 5.798095 48 H 7.821611 8.914103 8.894067 7.769118 6.492666 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540042 5.452116 6.246945 7.041469 7.110344 33 H 3.005199 3.443733 3.813048 3.827488 3.426466 34 H 3.193453 3.610615 4.997685 5.877928 5.633163 35 H 2.759197 4.045884 5.007393 5.058982 4.098775 36 H 7.272053 8.294676 9.590877 10.017188 9.193741 37 H 8.274126 9.080826 10.453616 11.100104 10.457546 38 H 9.982512 10.553373 11.938928 12.772134 12.312991 39 H 8.089937 8.120072 9.405245 10.541952 10.525786 40 H 5.850216 6.084818 7.429896 8.437535 8.275418 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727343 3.960875 4.888626 4.939366 4.013476 45 H 3.452643 4.466923 5.684709 6.104940 5.407938 46 H 3.330324 3.687844 4.792084 5.498168 5.264226 47 H 4.011798 4.751967 5.685652 6.009997 5.441898 48 H 2.666239 3.208420 3.971881 4.291511 3.895797 31 32 33 34 35 31 C 0.000000 32 H 6.410373 0.000000 33 H 2.984198 4.160383 0.000000 34 H 4.430066 4.909325 4.875700 0.000000 35 H 2.818657 7.099812 4.744381 3.494972 0.000000 36 H 7.823395 8.663104 8.502254 5.195316 5.216845 37 H 9.077602 8.229698 9.178545 5.573987 6.813083 38 H 10.968001 8.938137 10.786160 6.955105 8.937258 39 H 9.385615 7.226573 9.370318 4.968729 8.062646 40 H 7.080433 6.352834 7.471902 2.715921 5.603369 41 H 3.370851 5.078030 4.009125 3.171224 4.529681 42 H 3.392097 7.805708 4.589865 6.932837 6.068853 43 H 2.137197 7.919109 3.974491 6.554143 4.569025 44 H 2.784325 5.161054 2.708197 3.634634 2.580657 45 H 4.090869 4.597304 3.803144 2.545202 3.048404 46 H 4.263315 7.282316 6.129573 2.637101 3.063331 47 H 4.439143 8.512256 6.751772 3.889870 2.521344 48 H 3.086526 7.768245 5.615621 3.735132 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326096 0.000000 38 H 4.728565 2.464888 0.000000 39 H 6.301716 4.962036 4.304055 0.000000 40 H 4.754048 4.300012 4.961698 2.480046 0.000000 41 H 8.193644 8.743179 10.008953 7.269794 5.398188 42 H 11.085451 12.184662 13.843032 11.518028 9.459350 43 H 9.705015 11.105828 13.066813 11.491535 9.196109 44 H 5.978351 7.015983 8.970815 8.255467 6.074789 45 H 4.762113 5.419522 7.242093 6.628751 4.570136 46 H 5.819548 6.867197 8.431483 6.313978 3.971836 47 H 5.435328 7.015064 8.902821 7.514542 5.115524 48 H 6.733428 8.114331 9.911778 8.023838 5.638294 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448038 5.935271 4.493578 0.000000 45 H 4.541765 7.160238 6.059353 1.774411 0.000000 46 H 3.525915 6.463369 6.099649 4.760781 4.392735 47 H 4.919664 6.934747 6.023506 4.926469 4.839244 48 H 3.562680 5.197692 4.597259 4.425897 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738607 0.0661334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3308259945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2764480063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000005 -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 1884. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 2398 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2248 850. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000219 -0.000003303 -0.000002282 2 9 -0.000000543 -0.000001441 -0.000000998 3 9 0.000002450 0.000003168 0.000001598 4 8 0.000000672 0.000000995 0.000000299 5 7 -0.000002200 0.000000655 0.000001004 6 7 -0.000002413 0.000001520 0.000001676 7 7 -0.000002950 0.000002248 0.000002362 8 7 0.000000353 -0.000000983 -0.000000825 9 7 -0.000000216 0.000001641 0.000001251 10 6 -0.000002786 0.000002518 0.000002451 11 6 -0.000002405 0.000001519 0.000001607 12 6 -0.000001482 -0.000000379 0.000000127 13 6 0.000000224 -0.000000080 -0.000000094 14 6 0.000000880 -0.000001331 -0.000001081 15 6 0.000002552 -0.000001131 -0.000001391 16 6 0.000000303 -0.000001751 -0.000001357 17 6 -0.000000482 -0.000002860 -0.000001825 18 6 -0.000000088 -0.000001676 -0.000001121 19 6 -0.000000234 0.000001113 0.000000828 20 6 -0.000000136 -0.000000925 -0.000000619 21 6 -0.000000993 -0.000001428 -0.000000778 22 6 -0.000001059 -0.000000726 -0.000000254 23 6 -0.000000208 0.000000425 0.000000339 24 6 0.000000593 0.000000939 0.000000400 25 6 0.000000653 0.000000255 0.000000048 26 6 0.000000784 0.000000303 0.000000107 27 6 0.000001363 0.000001566 0.000000758 28 6 0.000001861 0.000001970 0.000000843 29 6 0.000001461 0.000001240 0.000000557 30 6 0.000000726 0.000000056 -0.000000180 31 6 0.000000516 -0.000000425 -0.000000481 32 1 -0.000003230 0.000003182 0.000003038 33 1 -0.000002271 0.000000924 0.000001261 34 1 0.000000560 0.000000493 0.000000250 35 1 0.000000492 -0.000002088 -0.000001490 36 1 -0.000000934 -0.000003574 -0.000002225 37 1 -0.000001666 -0.000002310 -0.000001202 38 1 -0.000001672 -0.000001146 -0.000000367 39 1 0.000001269 0.000001833 0.000000983 40 1 0.000001302 0.000000629 0.000000140 41 1 0.000001710 0.000002154 0.000001098 42 1 0.000001781 0.000001603 0.000000691 43 1 0.000000431 -0.000000564 -0.000000504 44 1 -0.000001868 -0.000001054 -0.000000191 45 1 -0.000001822 -0.000000722 -0.000000050 46 1 0.000002968 -0.000000316 -0.000000993 47 1 0.000003030 -0.000001922 -0.000002112 48 1 0.000002942 -0.000000815 -0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003574 RMS 0.000001507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000052 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 40 DE= 9.09D-13 DEPred=-8.60D-12 R=-1.06D-01 Trust test=-1.06D-01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00265 0.00322 0.00364 0.00407 0.00837 Eigenvalues --- 0.01007 0.01203 0.01424 0.01612 0.01664 Eigenvalues --- 0.01806 0.01881 0.02033 0.02063 0.02120 Eigenvalues --- 0.02125 0.02146 0.02171 0.02181 0.02190 Eigenvalues --- 0.02192 0.02199 0.02215 0.02217 0.02223 Eigenvalues --- 0.02234 0.02242 0.02254 0.02294 0.02451 Eigenvalues --- 0.02495 0.02521 0.03091 0.03413 0.04204 Eigenvalues --- 0.04562 0.04870 0.05004 0.05442 0.05524 Eigenvalues --- 0.05645 0.05830 0.05890 0.06205 0.07068 Eigenvalues --- 0.07370 0.08295 0.08622 0.09340 0.12543 Eigenvalues --- 0.14681 0.15213 0.15582 0.15897 0.15985 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16026 0.16056 0.16188 0.16404 0.18435 Eigenvalues --- 0.19103 0.19886 0.21392 0.21992 0.22141 Eigenvalues --- 0.22840 0.23018 0.23198 0.23512 0.23755 Eigenvalues --- 0.24063 0.24757 0.24905 0.24960 0.24997 Eigenvalues --- 0.25091 0.25257 0.25737 0.25908 0.26726 Eigenvalues --- 0.26829 0.27415 0.29205 0.30530 0.30563 Eigenvalues --- 0.30907 0.33110 0.33908 0.34431 0.34505 Eigenvalues --- 0.34561 0.34657 0.34726 0.35007 0.35294 Eigenvalues --- 0.35360 0.35391 0.35396 0.35431 0.35457 Eigenvalues --- 0.35655 0.35889 0.35931 0.36253 0.36929 Eigenvalues --- 0.40047 0.41054 0.41270 0.42329 0.42423 Eigenvalues --- 0.42957 0.43711 0.45381 0.45907 0.46492 Eigenvalues --- 0.46539 0.46881 0.47129 0.47266 0.47485 Eigenvalues --- 0.47710 0.47879 0.48535 0.50007 0.50715 Eigenvalues --- 0.51908 0.52763 0.54062 0.55777 0.59032 Eigenvalues --- 0.64030 0.66944 1.26226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.28371053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64854165D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 -0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R18 2.93750 0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 -0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R31 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R32 2.70159 0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64872 0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 -0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 0.00000 0.00000 0.00000 0.00000 2.25571 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 0.00000 0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A16 1.90727 -0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A18 1.93284 -0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 0.00000 0.00000 -0.00000 -0.00000 1.89895 A21 1.91881 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.228952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996033 7.975381 6.694662 2 9 0 -2.036656 10.788272 2.824815 3 9 0 2.442098 9.510211 0.036110 4 8 0 1.048093 8.396552 4.482558 5 7 0 1.087731 11.140179 5.107581 6 7 0 2.084952 10.850290 5.968433 7 7 0 2.744817 12.432053 4.489432 8 7 0 -0.526544 7.362006 6.472477 9 7 0 3.815080 4.284330 11.924573 10 6 0 3.051663 11.652172 5.558114 11 6 0 1.500521 12.074895 4.231082 12 6 0 -0.147771 10.400168 5.136147 13 6 0 -0.088379 9.166231 4.192635 14 6 0 -1.387538 8.313681 4.363319 15 6 0 -1.368858 7.090654 3.439338 16 6 0 -1.516092 7.867549 5.791406 17 6 0 -2.201058 7.295139 8.054646 18 6 0 -0.886212 7.038911 7.760699 19 6 0 3.019057 4.755520 11.219826 20 6 0 0.114872 6.460426 8.663597 21 6 0 -0.087487 6.430243 10.051251 22 6 0 0.859757 5.869572 10.893227 23 6 0 2.038453 5.333130 10.354616 24 6 0 2.256420 5.367080 8.970444 25 6 0 1.300036 5.926926 8.136886 26 6 0 0.049266 9.649100 2.757729 27 6 0 1.190361 9.339217 2.018295 28 6 0 1.331660 9.823191 0.725406 29 6 0 0.368002 10.619991 0.122750 30 6 0 -0.775741 10.936119 0.850172 31 6 0 -0.914294 10.450021 2.141069 32 1 0 4.012262 11.679208 6.054005 33 1 0 0.868777 12.458166 3.442394 34 1 0 0.877235 7.968551 5.343915 35 1 0 -2.246354 8.943782 4.116342 36 1 0 -2.738766 7.101295 8.972086 37 1 0 -0.984111 6.866197 10.480961 38 1 0 0.700714 5.851257 11.966539 39 1 0 3.170894 4.952747 8.558347 40 1 0 1.460655 5.949617 7.064369 41 1 0 1.965618 8.728228 2.463821 42 1 0 0.514325 10.982059 -0.889162 43 1 0 -1.561644 11.555044 0.430084 44 1 0 -0.969830 11.060779 4.857022 45 1 0 -0.293872 10.073089 6.167016 46 1 0 -0.484269 6.483149 3.642698 47 1 0 -2.260349 6.477193 3.593927 48 1 0 -1.340818 7.403445 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879393 0.000000 3 F 8.733000 5.428586 0.000000 4 O 4.628795 4.240767 4.791073 0.000000 5 N 5.404803 3.885440 5.496447 2.814199 0.000000 6 N 5.882935 5.183998 6.092276 3.050202 1.348908 7 N 7.594888 5.323105 5.334873 4.377692 2.190201 8 N 2.554206 5.227349 7.406379 2.740356 4.329367 9 N 9.347036 12.623378 13.058731 8.941487 10.045520 10 C 7.168344 5.840225 5.954166 3.971168 2.078977 11 C 6.564620 4.018034 5.006192 3.714584 1.346232 12 C 4.052303 3.010110 5.788767 2.423168 1.440450 13 C 4.016555 2.880578 4.878354 1.402865 2.473223 14 C 2.852520 2.985289 5.901061 2.439955 3.830140 15 C 3.745340 3.807358 5.653283 2.938593 5.021605 16 C 1.737160 4.195506 7.175586 2.927110 4.237643 17 C 1.715887 6.291274 9.526928 4.952768 5.855395 18 C 2.542588 6.304298 8.766655 4.041155 5.268385 19 C 8.186936 11.507847 12.166161 7.907756 9.047289 20 C 3.981146 7.579624 9.441964 4.701125 5.957499 21 C 4.702529 8.661007 10.779055 6.013839 6.928528 22 C 6.076964 9.883425 11.560062 6.893314 7.829749 23 C 6.761864 10.151994 11.139232 6.696749 7.883975 24 C 6.290523 9.251410 9.849992 5.547872 7.043878 25 C 4.973167 7.936264 8.931226 4.417765 6.033222 26 C 5.251155 2.377664 3.626588 2.354052 2.970443 27 C 6.422955 3.628205 2.350562 2.642243 3.577386 28 C 7.601010 4.084660 1.343934 4.028883 4.582295 29 C 7.842240 3.621030 2.353931 4.941065 5.063314 30 C 6.917639 2.347548 3.612534 4.792702 4.651850 31 C 5.585042 1.357063 4.071788 3.681068 3.644806 32 H 7.952671 6.914538 6.586731 4.693781 3.120762 33 H 6.753471 3.407563 4.771640 4.196522 2.134919 34 H 4.102044 4.773620 5.744415 0.976891 3.187380 35 H 2.854392 2.261451 6.241051 3.359607 4.113738 36 H 2.452931 7.202479 10.606408 6.014471 6.774146 37 H 4.428790 8.666435 11.305955 6.515573 7.171657 38 H 6.780157 10.744228 12.599821 7.912596 8.669936 39 H 7.116223 9.697696 9.691756 5.742660 7.384556 40 H 4.909427 7.322403 7.939615 3.580985 5.559679 41 H 6.563900 4.515783 2.594669 2.242133 3.684789 42 H 8.881280 4.509843 2.595915 5.985410 6.026171 43 H 7.356385 2.558967 4.512927 5.762754 5.391686 44 H 4.123360 2.311328 6.106284 3.363085 2.074281 45 H 3.461280 3.836546 6.737237 2.729294 2.042036 46 H 4.224950 4.648970 5.543843 2.591257 5.128840 47 H 3.521414 4.384857 6.631007 3.926753 5.936684 48 H 4.645126 3.482574 4.929556 3.326011 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386582 6.351350 0.000000 9 N 9.032208 11.082065 7.618867 0.000000 10 C 1.321327 1.358105 5.660844 9.767277 0.000000 11 C 2.204452 1.320068 5.598586 11.191063 2.084647 12 C 2.424946 3.593587 3.340610 9.959437 3.461495 13 C 3.273055 4.333669 2.940220 9.942475 4.231347 14 C 4.590094 5.835516 2.468916 10.023745 5.681510 15 C 5.697368 6.823164 3.159598 10.331886 6.696093 16 C 4.679274 6.378493 1.303317 8.881249 5.936513 17 C 5.946534 7.972472 2.304718 7.761135 7.266876 18 C 5.154284 7.278155 1.375960 6.857676 6.452939 19 C 8.099130 10.212863 6.473205 1.162902 8.922996 20 C 5.515073 7.746005 2.454642 5.390816 6.724804 21 C 6.397320 8.658954 3.724053 4.831594 7.570408 22 C 7.110714 9.360993 4.867465 3.508646 8.167395 23 C 7.048391 9.235477 5.076076 2.592518 7.997707 24 C 6.253564 8.380444 4.238450 3.511217 7.195748 25 C 5.436708 7.596577 2.857640 4.834268 6.518950 26 C 3.986916 4.243774 4.400194 11.269123 4.568243 27 C 4.322873 4.253056 5.166901 11.426958 4.620013 28 C 5.395528 4.792814 6.522208 12.738434 5.445976 29 C 6.096964 5.291572 7.192616 13.831340 6.149034 30 C 5.864089 5.279807 6.666836 13.710007 6.109540 31 C 4.878976 4.778321 5.333599 12.493985 5.371236 32 H 2.099750 2.149670 6.278067 9.443870 1.081383 33 H 3.231907 2.148604 6.090909 12.142473 3.144978 34 H 3.186382 4.913334 1.900564 8.093792 4.282883 35 H 5.081854 6.100740 3.318303 10.927943 6.122342 36 H 6.807727 8.864584 3.348124 7.720451 8.117558 37 H 6.756853 8.987885 4.064866 5.637578 7.964136 38 H 7.929926 10.168203 5.828657 3.486588 8.957985 39 H 6.532070 8.525117 4.881233 3.491881 7.341520 40 H 5.060378 7.092345 2.508813 5.651378 6.108948 41 H 4.098744 4.292851 4.913936 10.614828 4.393586 42 H 7.036395 6.000571 8.269337 14.830589 6.960927 43 H 6.668407 5.982730 7.427214 14.625174 6.898458 44 H 3.257489 3.976697 4.060433 10.897977 4.124765 45 H 2.510435 4.196741 2.738140 9.140169 3.749250 46 H 5.575112 6.821540 2.963415 9.586900 6.549079 47 H 6.606353 7.830323 3.474913 10.541307 7.671760 48 H 6.033688 6.810087 4.160845 11.277254 6.882439 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554459 0.000000 14 C 4.743954 2.547099 1.563261 0.000000 15 C 5.805416 3.914472 2.552470 1.532933 0.000000 16 C 5.407062 2.952257 2.506194 1.501664 2.481425 17 C 7.153138 4.730203 4.783254 3.914734 4.694192 18 C 6.596652 4.328003 4.230024 3.663135 4.348538 19 C 10.233364 8.882680 8.859568 8.893272 9.232694 20 C 7.286252 5.294662 5.229932 4.917742 5.467314 21 C 8.261854 6.318400 6.465988 6.131072 6.767233 22 C 9.126927 7.394956 7.527606 7.325552 7.875165 23 C 9.123510 7.595187 7.562148 7.517762 7.906942 24 C 8.247892 6.768600 6.539044 6.571643 6.834214 25 C 7.286496 5.577676 5.289415 5.211474 5.526682 26 C 3.187694 2.501959 1.520219 2.534890 3.003550 27 C 3.532217 3.554886 2.528409 3.632688 3.691206 28 C 4.169946 4.687884 3.803918 4.786133 4.703721 29 C 4.503081 5.044650 4.345765 5.136478 5.145159 30 C 4.231871 4.364765 3.844090 4.426474 4.673668 31 C 3.583252 3.092011 2.557180 3.118701 3.630079 32 H 3.128652 4.447953 5.157035 6.583543 7.539746 33 H 1.080752 2.852635 3.509394 4.807891 5.815257 34 H 4.299877 2.646992 1.921535 2.491963 3.072955 35 H 4.884272 2.750475 2.170751 1.093430 2.159263 36 H 8.073745 5.684210 5.842231 4.953427 5.699830 37 H 8.506757 6.461846 6.755408 6.299485 7.055697 38 H 9.960455 8.250259 8.487951 8.260345 8.861850 39 H 8.499433 7.238742 6.887362 7.047939 7.168280 40 H 6.748936 5.110037 4.581809 4.582213 4.738033 41 H 3.813097 3.795145 2.720212 3.876029 3.840835 42 H 5.327642 6.089444 5.430023 6.190790 6.117625 43 H 4.908633 5.047752 4.694010 5.099714 5.387351 44 H 2.742784 1.090917 2.192642 2.822192 4.234494 45 H 3.312841 1.091337 2.182383 2.746806 4.182193 46 H 5.962651 4.205551 2.767325 2.164726 1.092207 47 H 6.773800 4.714992 3.508108 2.174040 1.093154 48 H 5.768603 4.234669 2.813758 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371450 0.000000 19 C 7.727874 6.611931 5.694784 0.000000 20 C 3.590197 2.535962 1.466984 4.227919 0.000000 21 C 4.717312 3.033424 2.501013 3.717644 1.402656 22 C 5.972030 4.411165 3.772068 2.451603 2.423884 23 C 6.315136 5.206995 4.265180 1.429618 2.798304 24 C 5.530866 4.942187 3.759607 2.452619 2.424002 25 C 4.147031 3.759845 2.481474 3.719106 1.402377 26 C 3.850645 6.217911 5.719957 10.216353 6.712021 27 C 4.871043 7.219245 6.525241 10.441388 7.321485 28 C 6.131769 8.519912 7.884575 11.775460 8.706529 29 C 6.577189 8.976062 8.528508 12.828297 9.503269 30 C 5.863450 8.197116 7.934470 12.654249 9.048460 31 C 4.511794 6.824912 6.573940 11.415884 7.714883 32 H 6.720149 7.863076 6.959900 8.695379 7.016788 33 H 5.681481 7.573216 7.148151 11.155398 7.987629 34 H 2.436896 4.156613 3.132861 7.031166 3.725040 35 H 2.120708 4.269697 4.331265 9.783945 5.693854 36 H 3.492678 1.080926 2.214341 6.611166 2.940940 37 H 4.824690 2.748082 2.727497 4.585437 2.162228 38 H 6.863813 5.080156 4.649511 2.670756 3.409359 39 H 6.174129 5.882039 4.631246 2.673093 3.409317 40 H 3.762967 4.024825 2.679407 4.595901 2.151647 41 H 4.892433 7.118445 6.248492 9.672630 6.856049 42 H 7.645441 10.047805 9.608851 13.844532 10.576386 43 H 6.507186 8.757259 8.636526 13.551195 9.826320 44 H 3.371675 5.091244 4.961225 9.805753 6.068760 45 H 2.549374 3.862319 3.478063 8.048785 4.410366 46 H 2.756478 4.803330 4.174729 8.524721 5.056571 47 H 2.704796 4.535478 4.423321 9.433484 5.598527 48 H 3.435122 5.728346 5.399935 10.195356 6.506729 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417300 2.791873 2.411676 1.386693 0.000000 26 C 7.973406 9.007111 8.960868 7.861619 6.659905 27 C 8.638484 9.534786 9.287747 8.077545 7.006633 28 C 10.024842 10.919633 10.648094 9.417684 8.373286 29 C 10.785944 11.781829 11.637543 10.461400 9.333805 30 C 10.268226 11.366957 11.386292 10.302768 9.082790 31 C 8.911408 10.036335 10.117491 9.084606 7.830163 32 H 7.767725 8.191962 7.916053 7.171580 6.692034 33 H 8.995959 9.946083 9.995654 9.097714 8.054895 34 H 5.045402 5.933033 5.779359 4.671350 3.485352 35 H 6.797185 8.063800 8.385251 7.525296 6.151673 36 H 2.940100 4.261137 5.278221 5.287664 4.288196 37 H 1.085653 2.136135 3.391482 3.876862 3.405033 38 H 2.150538 1.085186 2.157845 3.410460 3.877004 39 H 3.876700 3.410805 2.157243 1.085246 2.150991 40 H 3.398412 3.876550 3.397003 2.146093 1.084714 41 H 8.189327 8.969378 8.590498 7.329259 6.361915 42 H 11.864816 12.848407 12.675012 11.479318 10.375030 43 H 11.000162 12.151754 12.254356 11.216339 9.962917 44 H 7.014300 8.168953 8.489951 7.729628 6.501250 45 H 5.329184 6.429424 6.741138 6.042328 4.859177 46 H 6.421043 7.399531 7.261991 6.094413 4.867325 47 H 6.813264 7.961410 8.092929 7.109184 5.798069 48 H 7.821607 8.914096 8.894055 7.769101 6.492651 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540046 5.452123 6.246952 7.041475 7.110347 33 H 3.005199 3.443736 3.813054 3.827493 3.426468 34 H 3.193452 3.610613 4.997682 5.877927 5.633163 35 H 2.759199 4.045884 5.007394 5.058984 4.098778 36 H 7.272047 8.294669 9.590872 10.017184 9.193739 37 H 8.274100 9.080797 10.453587 11.100078 10.457523 38 H 9.982494 10.553349 11.938905 12.772113 12.312976 39 H 8.089960 8.120093 9.405263 10.541971 10.525808 40 H 5.850243 6.084843 7.429918 8.437557 8.275441 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384928 2.166175 1.084981 44 H 2.727348 3.960880 4.888633 4.939375 4.013484 45 H 3.452643 4.466922 5.684710 6.104943 5.407943 46 H 3.330327 3.687844 4.792085 5.498169 5.264229 47 H 4.011800 4.751967 5.685652 6.009997 5.441899 48 H 2.666241 3.208419 3.971880 4.291512 3.895799 31 32 33 34 35 31 C 0.000000 32 H 6.410376 0.000000 33 H 2.984198 4.160383 0.000000 34 H 4.430066 4.909338 4.875705 0.000000 35 H 2.818660 7.099815 4.744381 3.494971 0.000000 36 H 7.823391 8.663075 8.502231 5.195307 5.216846 37 H 9.077580 8.229627 9.178494 5.573960 6.813075 38 H 10.967987 8.938089 10.786127 6.955087 8.937255 39 H 9.385639 7.226681 9.370381 4.968754 8.062651 40 H 7.080459 6.352933 7.471963 2.715959 5.603374 41 H 3.370850 5.078038 4.009128 3.171220 4.529680 42 H 3.392097 7.805713 4.589870 6.932835 6.068855 43 H 2.137197 7.919112 3.974492 6.554144 4.569028 44 H 2.784332 5.161053 2.708199 3.634638 2.580659 45 H 4.090873 4.597302 3.803145 2.545205 3.048407 46 H 4.263318 7.282323 6.129575 2.637092 3.063331 47 H 4.439146 8.512261 6.751772 3.889863 2.521343 48 H 3.086529 7.768251 5.615623 3.735124 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326110 0.000000 38 H 4.728569 2.464890 0.000000 39 H 6.301708 4.962036 4.304055 0.000000 40 H 4.754038 4.300011 4.961699 2.480048 0.000000 41 H 8.193635 8.743146 10.008926 7.269814 5.398214 42 H 11.085448 12.184636 13.843010 11.518047 9.459370 43 H 9.705014 11.105807 13.066799 11.491558 9.196132 44 H 5.978328 7.015940 8.970790 8.255511 6.074835 45 H 4.762088 5.419475 7.242067 6.628799 4.570189 46 H 5.819557 6.867198 8.431477 6.313949 3.971803 47 H 5.435346 7.015080 8.902827 7.514506 5.115484 48 H 6.733438 8.114331 9.911774 8.023817 5.638273 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525544 0.000000 44 H 4.448041 5.935280 4.493586 0.000000 45 H 4.541762 7.160242 6.059358 1.774411 0.000000 46 H 3.525915 6.463369 6.099651 4.760783 4.392733 47 H 4.919664 6.934747 6.023508 4.926469 4.839243 48 H 3.562679 5.197693 4.597262 4.425900 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333912 0.0738606 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3306405025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2762625240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000006 0.000011 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2398 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2408 561. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000198 -0.000003308 -0.000002159 2 9 -0.000000126 -0.000001695 -0.000001017 3 9 0.000002668 0.000003092 0.000001441 4 8 0.000000877 0.000000705 0.000000377 5 7 -0.000002198 0.000001085 0.000000991 6 7 -0.000002194 0.000001395 0.000001756 7 7 -0.000002964 0.000002647 0.000002526 8 7 0.000000389 -0.000001073 -0.000000805 9 7 -0.000000302 0.000001698 0.000001157 10 6 -0.000003039 0.000002202 0.000002326 11 6 -0.000002235 0.000001098 0.000001483 12 6 -0.000001696 -0.000000741 0.000000055 13 6 0.000000445 0.000000303 -0.000000192 14 6 0.000000599 -0.000001789 -0.000001035 15 6 0.000002668 -0.000000821 -0.000001268 16 6 0.000000376 -0.000001527 -0.000001374 17 6 -0.000000664 -0.000002832 -0.000002076 18 6 -0.000000084 -0.000001620 -0.000000890 19 6 -0.000000347 0.000001207 0.000000764 20 6 -0.000000055 -0.000000972 -0.000000680 21 6 -0.000000990 -0.000001433 -0.000000698 22 6 -0.000000731 -0.000000928 -0.000000362 23 6 -0.000000234 0.000000421 0.000000328 24 6 0.000000689 0.000000916 0.000000833 25 6 0.000000608 0.000000274 0.000000031 26 6 0.000000476 0.000000376 0.000000108 27 6 0.000001632 0.000001553 0.000000589 28 6 0.000001639 0.000002008 0.000001171 29 6 0.000001524 0.000001250 0.000000384 30 6 0.000000773 0.000000028 -0.000000103 31 6 0.000000043 -0.000000244 -0.000000077 32 1 -0.000003228 0.000003205 0.000002999 33 1 -0.000002302 0.000000940 0.000001199 34 1 0.000000575 0.000000544 0.000000288 35 1 0.000000448 -0.000001872 -0.000001586 36 1 -0.000000947 -0.000003593 -0.000002278 37 1 -0.000001706 -0.000002365 -0.000001203 38 1 -0.000001730 -0.000001158 -0.000000431 39 1 0.000001222 0.000001904 0.000000947 40 1 0.000001353 0.000000665 0.000000093 41 1 0.000001671 0.000002144 0.000001054 42 1 0.000001754 0.000001621 0.000000678 43 1 0.000000441 -0.000000563 -0.000000531 44 1 -0.000001970 -0.000000970 -0.000000328 45 1 -0.000001843 -0.000000670 0.000000010 46 1 0.000002971 -0.000000328 -0.000000999 47 1 0.000003006 -0.000001942 -0.000002127 48 1 0.000002934 -0.000000839 -0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003593 RMS 0.000001514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000083 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= 3.14D-11 DEPred=-1.23D-11 R=-2.55D+00 Trust test=-2.55D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00261 0.00327 0.00389 0.00401 0.00846 Eigenvalues --- 0.00992 0.01193 0.01427 0.01642 0.01666 Eigenvalues --- 0.01810 0.01879 0.02035 0.02064 0.02120 Eigenvalues --- 0.02125 0.02143 0.02170 0.02182 0.02187 Eigenvalues --- 0.02190 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02229 0.02242 0.02252 0.02297 0.02448 Eigenvalues --- 0.02495 0.02528 0.03111 0.03411 0.04143 Eigenvalues --- 0.04576 0.04866 0.05028 0.05458 0.05529 Eigenvalues --- 0.05642 0.05843 0.05867 0.06207 0.06988 Eigenvalues --- 0.07364 0.08293 0.08661 0.09327 0.12568 Eigenvalues --- 0.14737 0.15236 0.15575 0.15895 0.15984 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16026 0.16057 0.16212 0.16427 0.18352 Eigenvalues --- 0.19085 0.19981 0.21349 0.22001 0.22150 Eigenvalues --- 0.22724 0.23003 0.23265 0.23511 0.23737 Eigenvalues --- 0.24118 0.24723 0.24901 0.24959 0.25000 Eigenvalues --- 0.25096 0.25312 0.25777 0.25919 0.26740 Eigenvalues --- 0.26885 0.27530 0.29229 0.30518 0.30544 Eigenvalues --- 0.30921 0.33113 0.33893 0.34431 0.34505 Eigenvalues --- 0.34613 0.34650 0.34726 0.35006 0.35297 Eigenvalues --- 0.35360 0.35390 0.35400 0.35432 0.35462 Eigenvalues --- 0.35658 0.35897 0.35931 0.36243 0.36937 Eigenvalues --- 0.39991 0.41104 0.41200 0.42329 0.42544 Eigenvalues --- 0.42964 0.43744 0.45381 0.46104 0.46485 Eigenvalues --- 0.46560 0.46887 0.47120 0.47268 0.47453 Eigenvalues --- 0.47686 0.47878 0.48502 0.49715 0.50696 Eigenvalues --- 0.52079 0.52757 0.54041 0.55799 0.59029 Eigenvalues --- 0.64042 0.66908 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-9.40138958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61317611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.09530 A59 2.09515 0.00000 0.00000 -0.00000 -0.00000 2.09515 A60 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A61 2.09069 0.00000 0.00000 0.00000 0.00000 2.09069 A62 2.10254 -0.00000 0.00000 -0.00000 -0.00000 2.10254 A63 2.10677 -0.00000 0.00000 0.00000 0.00000 2.10677 A64 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A65 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A66 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A67 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A68 2.04640 0.00000 0.00000 0.00000 0.00000 2.04640 A69 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A70 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A71 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A72 2.07231 0.00000 0.00000 -0.00000 -0.00000 2.07231 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A75 2.06458 -0.00000 0.00000 -0.00000 -0.00000 2.06458 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12072 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0.00878 D84 -3.14024 0.00000 0.00000 -0.00000 -0.00000 -3.14024 D85 0.00691 0.00000 0.00000 0.00000 0.00000 0.00691 D86 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D87 -3.11351 0.00000 0.00000 -0.00000 -0.00000 -3.11351 D88 0.01761 -0.00000 0.00000 -0.00000 -0.00000 0.01761 D89 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D90 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12929 -0.00000 0.00000 -0.00000 -0.00000 -3.12929 D93 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13927 -0.00000 0.00000 0.00000 0.00000 3.13927 D97 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13426 -0.00000 0.00000 0.00000 0.00000 -3.13426 D99 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D100 0.00437 -0.00000 0.00000 0.00000 0.00000 0.00437 D101 -3.10117 0.00000 0.00000 0.00000 0.00000 -3.10117 D102 0.03027 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0.00000 0.00000 0.00000 0.00000 0.00113 D121 3.13145 0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.201576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996044 7.975358 6.694656 2 9 0 -2.036650 10.788283 2.824829 3 9 0 2.442082 9.510203 0.036098 4 8 0 1.048090 8.396540 4.482551 5 7 0 1.087749 11.140168 5.107576 6 7 0 2.084976 10.850266 5.968419 7 7 0 2.744842 12.432029 4.489419 8 7 0 -0.526546 7.362015 6.472483 9 7 0 3.815089 4.284369 11.924588 10 6 0 3.051690 11.652141 5.558094 11 6 0 1.500541 12.074881 4.231075 12 6 0 -0.147758 10.400164 5.136147 13 6 0 -0.088378 9.166228 4.192634 14 6 0 -1.387542 8.313688 4.363322 15 6 0 -1.368876 7.090664 3.439338 16 6 0 -1.516094 7.867552 5.791409 17 6 0 -2.201070 7.295114 8.054638 18 6 0 -0.886219 7.038905 7.760700 19 6 0 3.019063 4.755550 11.219839 20 6 0 0.114868 6.460426 8.663600 21 6 0 -0.087517 6.430195 10.051249 22 6 0 0.859729 5.869533 10.893228 23 6 0 2.038455 5.333149 10.354626 24 6 0 2.256448 5.367146 8.970459 25 6 0 1.300060 5.926982 8.136898 26 6 0 0.049264 9.649099 2.757729 27 6 0 1.190353 9.339212 2.018289 28 6 0 1.331649 9.823189 0.725400 29 6 0 0.367993 10.619996 0.122751 30 6 0 -0.775745 10.936130 0.850180 31 6 0 -0.914294 10.450028 2.141077 32 1 0 4.012293 11.679168 6.053978 33 1 0 0.868795 12.458160 3.442393 34 1 0 0.877235 7.968548 5.343913 35 1 0 -2.246355 8.943796 4.116351 36 1 0 -2.738783 7.101258 8.972073 37 1 0 -0.984166 6.866103 10.480956 38 1 0 0.700665 5.851181 11.966537 39 1 0 3.170944 4.952858 8.558367 40 1 0 1.460700 5.949708 7.064385 41 1 0 1.965609 8.728215 2.463808 42 1 0 0.514314 10.982067 -0.889160 43 1 0 -1.561645 11.555061 0.430098 44 1 0 -0.969813 11.060782 4.857024 45 1 0 -0.293858 10.073088 6.167016 46 1 0 -0.484289 6.483152 3.642691 47 1 0 -2.260370 6.477209 3.593929 48 1 0 -1.340838 7.403458 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879399 0.000000 3 F 8.733003 5.428586 0.000000 4 O 4.628803 4.240766 4.791075 0.000000 5 N 5.404832 3.885438 5.496443 2.814200 0.000000 6 N 5.882964 5.183994 6.092267 3.050198 1.348908 7 N 7.594916 5.323103 5.334866 4.377692 2.190201 8 N 2.554206 5.227342 7.406383 2.740356 4.329360 9 N 9.347038 12.623365 13.058740 8.941485 10.045497 10 C 7.168374 5.840222 5.954155 3.971164 2.078977 11 C 6.564647 4.018033 5.006187 3.714585 1.346232 12 C 4.052329 3.010106 5.788765 2.423169 1.440451 13 C 4.016566 2.880576 4.878354 1.402865 2.473223 14 C 2.852518 2.985285 5.901063 2.439955 3.830139 15 C 3.745324 3.807353 5.653283 2.938593 5.021604 16 C 1.737161 4.195503 7.175588 2.927111 4.237646 17 C 1.715887 6.291277 9.526934 4.952776 5.855420 18 C 2.542588 6.304296 8.766663 4.041162 5.268394 19 C 8.186938 11.507836 12.166170 7.907755 9.047269 20 C 3.981147 7.579619 9.441973 4.701129 5.957499 21 C 4.702529 8.661016 10.779080 6.013861 6.928564 22 C 6.076965 9.883429 11.560086 6.893332 7.829774 23 C 6.761866 10.151985 11.139242 6.696750 7.883961 24 C 6.290527 9.251388 9.849984 5.547854 7.043827 25 C 4.973170 7.936243 8.931217 4.417744 6.033173 26 C 5.251162 2.377663 3.626588 2.354053 2.970441 27 C 6.422960 3.628204 2.350562 2.642244 3.577382 28 C 7.601014 4.084660 1.343934 4.028885 4.582290 29 C 7.842244 3.621030 2.353932 4.941067 5.063309 30 C 6.917643 2.347548 3.612534 4.792703 4.651845 31 C 5.585047 1.357062 4.071789 3.681068 3.644803 32 H 7.952701 6.914535 6.586718 4.693776 3.120762 33 H 6.753495 3.407563 4.771638 4.196526 2.134919 34 H 4.102053 4.773617 5.744419 0.976890 3.187373 35 H 2.854393 2.261446 6.241051 3.359607 4.113736 36 H 2.452930 7.202483 10.606415 6.014481 6.774178 37 H 4.428789 8.666458 11.305994 6.515610 7.171727 38 H 6.780156 10.744240 12.599855 7.912623 8.669980 39 H 7.116226 9.697664 9.691734 5.742625 7.384475 40 H 4.909432 7.322370 7.939588 3.580937 5.559592 41 H 6.563906 4.515783 2.594669 2.242135 3.684787 42 H 8.881282 4.509843 2.595916 5.985411 6.026165 43 H 7.356388 2.558968 4.512927 5.762755 5.391681 44 H 4.123389 2.311323 6.106279 3.363085 2.074281 45 H 3.461312 3.836541 6.737237 2.729296 2.042036 46 H 4.224935 4.648965 5.543844 2.591256 5.128839 47 H 3.521388 4.384852 6.631008 3.926753 5.936684 48 H 4.645112 3.482568 4.929557 3.326011 5.218599 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386573 6.351344 0.000000 9 N 9.032178 11.082037 7.618868 0.000000 10 C 1.321327 1.358105 5.660835 9.767246 0.000000 11 C 2.204452 1.320068 5.598580 11.191039 2.084646 12 C 2.424946 3.593587 3.340602 9.959419 3.461495 13 C 3.273051 4.333668 2.940219 9.942470 4.231344 14 C 4.590092 5.835515 2.468918 10.023747 5.681508 15 C 5.697363 6.823161 3.159608 10.331904 6.696089 16 C 4.679276 6.378496 1.303317 8.881249 5.936514 17 C 5.946563 7.972499 2.304717 7.761138 7.266905 18 C 5.154293 7.278164 1.375960 6.857676 6.452948 19 C 8.099104 10.212839 6.473205 1.162902 8.922969 20 C 5.515072 7.746006 2.454642 5.390816 6.724804 21 C 6.397363 8.658997 3.724057 4.831594 7.570454 22 C 7.110744 9.361025 4.867468 3.508646 8.167429 23 C 7.048372 9.235461 5.076077 2.592518 7.997688 24 C 6.253499 8.380383 4.238448 3.511217 7.195679 25 C 5.436646 7.596522 2.857637 4.834268 6.518886 26 C 3.986910 4.243771 4.400194 11.269120 4.568237 27 C 4.322865 4.253051 5.166904 11.426961 4.620004 28 C 5.395520 4.792807 6.522211 12.738438 5.445965 29 C 6.096957 5.291565 7.192617 13.831341 6.149025 30 C 5.864082 5.279801 6.666835 13.710003 6.109532 31 C 4.878971 4.778317 5.333596 12.493979 5.371230 32 H 2.099750 2.149669 6.278058 9.443834 1.081383 33 H 3.231907 2.148604 6.090904 12.142452 3.144978 34 H 3.186368 4.913327 1.900567 8.093790 4.282871 35 H 5.081851 6.100738 3.318302 10.927942 6.122339 36 H 6.807764 8.864619 3.348124 7.720456 8.117596 37 H 6.756935 8.987967 4.064874 5.637577 7.964223 38 H 7.929980 10.168260 5.828661 3.486588 8.958046 39 H 6.531966 8.525017 4.881228 3.491882 7.341407 40 H 5.060270 7.092247 2.508806 5.651378 6.108838 41 H 4.098737 4.292848 4.913941 10.614834 4.393577 42 H 7.036387 6.000563 8.269339 14.830591 6.960917 43 H 6.668401 5.982724 7.427212 14.625168 6.898451 44 H 3.257491 3.976696 4.060427 10.897959 4.124765 45 H 2.510438 4.196742 2.738132 9.140150 3.749251 46 H 5.575107 6.821538 2.963429 9.586924 6.549074 47 H 6.606350 7.830321 3.474925 10.541329 7.671756 48 H 6.033683 6.810083 4.160854 11.277272 6.882433 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743953 2.547098 1.563261 0.000000 15 C 5.805414 3.914471 2.552469 1.532933 0.000000 16 C 5.407065 2.952260 2.506195 1.501664 2.481424 17 C 7.153163 4.730224 4.783264 3.914733 4.694182 18 C 6.596660 4.328010 4.230029 3.663137 4.348541 19 C 10.233344 8.882664 8.859564 8.893274 9.232711 20 C 7.286252 5.294661 5.229934 4.917744 5.467322 21 C 8.261890 6.318427 6.466007 6.131078 6.767235 22 C 9.126953 7.394973 7.527620 7.325557 7.875171 23 C 9.123495 7.595175 7.562146 7.517764 7.906957 24 C 8.247840 6.768562 6.539025 6.571642 6.834237 25 C 7.286447 5.577638 5.289394 5.211472 5.526703 26 C 3.187691 2.501957 1.520218 2.534889 3.003548 27 C 3.532213 3.554884 2.528410 3.632688 3.691206 28 C 4.169940 4.687881 3.803918 4.786133 4.703721 29 C 4.503075 5.044647 4.345764 5.136478 5.145158 30 C 4.231866 4.364761 3.844090 4.426473 4.673666 31 C 3.583249 3.092007 2.557179 3.118700 3.630076 32 H 3.128651 4.447953 5.157031 6.583539 7.539741 33 H 1.080752 2.852635 3.509396 4.807891 5.815256 34 H 4.299871 2.646986 1.921534 2.491967 3.072963 35 H 4.884269 2.750473 2.170751 1.093431 2.159263 36 H 8.073776 5.684235 5.842241 4.953425 5.699817 37 H 8.506829 6.461900 6.755442 6.299496 7.055694 38 H 9.960502 8.250290 8.487973 8.260352 8.861853 39 H 8.499348 7.238683 6.887329 7.047934 7.168308 40 H 6.748850 5.109971 4.581768 4.582207 4.738064 41 H 3.813095 3.795145 2.720213 3.876030 3.840836 42 H 5.327636 6.089440 5.430023 6.190790 6.117624 43 H 4.908628 5.047748 4.694009 5.099712 5.387349 44 H 2.742783 1.090917 2.192641 2.822191 4.234492 45 H 3.312841 1.091337 2.182384 2.746806 4.182194 46 H 5.962649 4.205550 2.767324 2.164726 1.092207 47 H 6.773798 4.714992 3.508108 2.174040 1.093154 48 H 5.768599 4.234667 2.813757 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611933 5.694785 0.000000 20 C 3.590198 2.535963 1.466984 4.227920 0.000000 21 C 4.717315 3.033422 2.501014 3.717644 1.402656 22 C 5.972033 4.411164 3.772068 2.451602 2.423884 23 C 6.315137 5.206997 4.265181 1.429617 2.798304 24 C 5.530865 4.942191 3.759608 2.452618 2.424003 25 C 4.147030 3.759849 2.481474 3.719106 1.402377 26 C 3.850646 6.217918 5.719962 10.216351 6.712023 27 C 4.871045 7.219252 6.525247 10.441391 7.321492 28 C 6.131770 8.519918 7.884581 11.775465 8.706535 29 C 6.577190 8.976066 8.528512 12.828299 9.503273 30 C 5.863449 8.197120 7.934472 12.654246 9.048461 31 C 4.511793 6.824917 6.573942 11.415879 7.714882 32 H 6.720151 7.863107 6.959911 8.695350 7.016788 33 H 5.681484 7.573237 7.148159 11.155380 7.987629 34 H 2.436900 4.156622 3.132868 7.031165 3.725044 35 H 2.120708 4.269697 4.331265 9.783944 5.693854 36 H 3.492678 1.080926 2.214341 6.611171 2.940943 37 H 4.824696 2.748076 2.727498 4.585436 2.162228 38 H 6.863816 5.080153 4.649511 2.670755 3.409359 39 H 6.174126 5.882045 4.631246 2.673093 3.409317 40 H 3.762964 4.024833 2.679409 4.595900 2.151647 41 H 4.892436 7.118453 6.248500 9.672637 6.856058 42 H 7.645441 10.047809 9.608856 13.844535 10.576390 43 H 6.507185 8.757261 8.636526 13.551189 9.826320 44 H 3.371679 5.091266 4.961231 9.805737 6.068758 45 H 2.549379 3.862345 3.478072 8.048768 4.410364 46 H 2.756479 4.803322 4.174734 8.524743 5.056583 47 H 2.704795 4.535462 4.423322 9.433505 5.598536 48 H 3.435122 5.728337 5.399938 10.195374 6.506738 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973424 9.007126 8.960867 7.861603 6.659888 27 C 8.638506 9.534806 9.287751 8.077533 7.006620 28 C 10.024864 10.919653 10.648099 9.417673 8.373274 29 C 10.785963 11.781845 11.637545 10.461388 9.333792 30 C 10.268241 11.366969 11.386290 10.302752 9.082774 31 C 8.911422 10.036346 10.117488 9.084589 7.830145 32 H 7.767775 8.191999 7.916032 7.171504 6.691966 33 H 8.995992 9.946106 9.995641 9.097668 8.054853 34 H 5.045422 5.933048 5.779359 4.671333 3.485331 35 H 6.797190 8.063803 8.385251 7.525292 6.151668 36 H 2.940095 4.261135 5.278225 5.287672 4.288205 37 H 1.085653 2.136134 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157243 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189352 8.969401 8.590506 7.329249 6.361903 42 H 11.864835 12.848424 12.675015 11.479306 10.375019 43 H 11.000175 12.151764 12.254353 11.216323 9.962901 44 H 7.014325 8.168969 8.489940 7.729592 6.501215 45 H 5.329213 6.429441 6.741125 6.042287 4.859136 46 H 6.421048 7.399541 7.262012 6.094442 4.867353 47 H 6.813258 7.961411 8.092947 7.109217 5.798101 48 H 7.821612 8.914104 8.894070 7.769122 6.492670 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540040 5.452113 6.246940 7.041464 7.110339 33 H 3.005199 3.443735 3.813051 3.827489 3.426464 34 H 3.193453 3.610615 4.997685 5.877928 5.633163 35 H 2.759198 4.045884 5.007394 5.058983 4.098776 36 H 7.272054 8.294677 9.590878 10.017189 9.193743 37 H 8.274133 9.080833 10.453623 11.100111 10.457552 38 H 9.982517 10.553378 11.938934 12.772139 12.312996 39 H 8.089931 8.120066 9.405239 10.541946 10.525780 40 H 5.850208 6.084810 7.429889 8.437529 8.275411 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727344 3.960876 4.888627 4.939368 4.013477 45 H 3.452643 4.466923 5.684708 6.104940 5.407939 46 H 3.330324 3.687843 4.792084 5.498168 5.264226 47 H 4.011798 4.751967 5.685652 6.009996 5.441897 48 H 2.666238 3.208419 3.971880 4.291511 3.895796 31 32 33 34 35 31 C 0.000000 32 H 6.410370 0.000000 33 H 2.984196 4.160382 0.000000 34 H 4.430066 4.909326 4.875702 0.000000 35 H 2.818658 7.099812 4.744379 3.494973 0.000000 36 H 7.823397 8.663115 8.502258 5.195318 5.216845 37 H 9.077609 8.229722 9.178558 5.573994 6.813085 38 H 10.968006 8.938157 10.786170 6.955110 8.937259 39 H 9.385610 7.226554 9.370307 4.968722 8.062644 40 H 7.080427 6.352815 7.471889 2.715910 5.603367 41 H 3.370850 5.078027 4.009129 3.171224 4.529681 42 H 3.392097 7.805702 4.589865 6.932837 6.068854 43 H 2.137197 7.919105 3.974488 6.554143 4.569026 44 H 2.784326 5.161054 2.708196 3.634633 2.580656 45 H 4.090870 4.597304 3.803144 2.545201 3.048405 46 H 4.263315 7.282317 6.129574 2.637102 3.063331 47 H 4.439143 8.512257 6.751771 3.889872 2.521344 48 H 3.086525 7.768244 5.615621 3.735133 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326092 0.000000 38 H 4.728563 2.464888 0.000000 39 H 6.301718 4.962036 4.304054 0.000000 40 H 4.754051 4.300012 4.961698 2.480046 0.000000 41 H 8.193645 8.743186 10.008959 7.269788 5.398180 42 H 11.085452 12.184669 13.843037 11.518022 9.459343 43 H 9.705017 11.105834 13.066817 11.491530 9.196104 44 H 5.978354 7.015992 8.970820 8.255456 6.074777 45 H 4.762119 5.419534 7.242100 6.628738 4.570121 46 H 5.819546 6.867197 8.431483 6.313985 3.971843 47 H 5.435325 7.015061 8.902820 7.514550 5.115534 48 H 6.733426 8.114331 9.911779 8.023843 5.638299 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448039 5.935273 4.493579 0.000000 45 H 4.541764 7.160239 6.059353 1.774411 0.000000 46 H 3.525915 6.463368 6.099648 4.760781 4.392735 47 H 4.919664 6.934746 6.023506 4.926468 4.839245 48 H 3.562680 5.197692 4.597258 4.425896 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738607 0.0661334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307794978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2764015113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000009 -0.000013 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3061 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2437 2185. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000172 -0.000003327 -0.000002313 2 9 -0.000000493 -0.000001467 -0.000001016 3 9 0.000002475 0.000003165 0.000001570 4 8 0.000000662 0.000000975 0.000000296 5 7 -0.000002158 0.000000631 0.000000922 6 7 -0.000002406 0.000001614 0.000001709 7 7 -0.000002920 0.000002243 0.000002291 8 7 0.000000370 -0.000001002 -0.000000767 9 7 -0.000000247 0.000001652 0.000001218 10 6 -0.000002813 0.000002424 0.000002514 11 6 -0.000002471 0.000001564 0.000001705 12 6 -0.000001494 -0.000000477 0.000000086 13 6 0.000000334 0.000000059 -0.000000097 14 6 0.000000816 -0.000001477 -0.000001026 15 6 0.000002573 -0.000001085 -0.000001352 16 6 0.000000215 -0.000001685 -0.000001369 17 6 -0.000000492 -0.000002825 -0.000001823 18 6 -0.000000053 -0.000001716 -0.000001147 19 6 -0.000000115 0.000001056 0.000000943 20 6 -0.000000110 -0.000000937 -0.000000640 21 6 -0.000001017 -0.000001405 -0.000000815 22 6 -0.000001061 -0.000000716 -0.000000251 23 6 -0.000000245 0.000000439 0.000000312 24 6 0.000000579 0.000000945 0.000000359 25 6 0.000000605 0.000000270 0.000000040 26 6 0.000000740 0.000000293 0.000000079 27 6 0.000001377 0.000001571 0.000000745 28 6 0.000001839 0.000001959 0.000000909 29 6 0.000001473 0.000001246 0.000000527 30 6 0.000000719 0.000000049 -0.000000153 31 6 0.000000477 -0.000000421 -0.000000409 32 1 -0.000003210 0.000003194 0.000003037 33 1 -0.000002275 0.000000929 0.000001242 34 1 0.000000545 0.000000509 0.000000250 35 1 0.000000496 -0.000002049 -0.000001510 36 1 -0.000000929 -0.000003575 -0.000002228 37 1 -0.000001667 -0.000002298 -0.000001205 38 1 -0.000001673 -0.000001143 -0.000000347 39 1 0.000001278 0.000001819 0.000000980 40 1 0.000001301 0.000000620 0.000000150 41 1 0.000001698 0.000002162 0.000001097 42 1 0.000001780 0.000001608 0.000000684 43 1 0.000000428 -0.000000562 -0.000000514 44 1 -0.000001870 -0.000001037 -0.000000204 45 1 -0.000001816 -0.000000714 -0.000000047 46 1 0.000002959 -0.000000313 -0.000001003 47 1 0.000003028 -0.000001939 -0.000002123 48 1 0.000002940 -0.000000827 -0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000059 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 42 DE= -1.27D-11 DEPred=-2.20D-11 R= 5.78D-01 Trust test= 5.78D-01 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00265 0.00322 0.00368 0.00415 0.00835 Eigenvalues --- 0.01011 0.01202 0.01435 0.01612 0.01664 Eigenvalues --- 0.01806 0.01882 0.02031 0.02064 0.02119 Eigenvalues --- 0.02125 0.02146 0.02171 0.02181 0.02190 Eigenvalues --- 0.02193 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02238 0.02242 0.02264 0.02294 0.02459 Eigenvalues --- 0.02495 0.02522 0.03097 0.03447 0.04210 Eigenvalues --- 0.04561 0.04872 0.05026 0.05447 0.05524 Eigenvalues --- 0.05645 0.05832 0.05890 0.06211 0.07080 Eigenvalues --- 0.07370 0.08293 0.08616 0.09345 0.12538 Eigenvalues --- 0.14642 0.15189 0.15602 0.15896 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16027 0.16055 0.16191 0.16417 0.18412 Eigenvalues --- 0.19102 0.19909 0.21417 0.21991 0.22124 Eigenvalues --- 0.22844 0.23028 0.23243 0.23510 0.23742 Eigenvalues --- 0.24036 0.24750 0.24907 0.24968 0.24997 Eigenvalues --- 0.25088 0.25331 0.25743 0.25912 0.26751 Eigenvalues --- 0.27088 0.27364 0.29202 0.30544 0.30585 Eigenvalues --- 0.30916 0.33086 0.33909 0.34431 0.34507 Eigenvalues --- 0.34563 0.34668 0.34738 0.35008 0.35296 Eigenvalues --- 0.35360 0.35391 0.35398 0.35432 0.35460 Eigenvalues --- 0.35656 0.35885 0.35931 0.36255 0.36917 Eigenvalues --- 0.40040 0.41058 0.41197 0.42327 0.42505 Eigenvalues --- 0.42959 0.43730 0.45382 0.45954 0.46494 Eigenvalues --- 0.46530 0.46882 0.47140 0.47272 0.47479 Eigenvalues --- 0.47731 0.47885 0.48544 0.50000 0.50713 Eigenvalues --- 0.51907 0.52755 0.54071 0.55776 0.59023 Eigenvalues --- 0.64044 0.66963 1.26214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-6.45622771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64959749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 -0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R18 2.93750 0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 -0.00000 0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04265 0.00000 0.00000 0.00000 0.00000 2.04266 R31 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R32 2.70159 0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64871 0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 -0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 0.00000 0.00000 0.00000 0.00000 2.25571 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 0.00000 0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A16 1.90727 -0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A18 1.93284 -0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A22 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A23 1.87128 -0.00000 0.00000 -0.00000 -0.00000 1.87128 A24 1.91228 -0.00000 0.00000 0.00000 0.00000 1.91228 A25 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A26 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A27 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A28 1.91453 -0.00000 0.00000 -0.00000 -0.00000 1.91453 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A31 1.91048 -0.00000 0.00000 -0.00000 -0.00000 1.91048 A32 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A33 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A34 1.93110 0.00000 0.00000 -0.00000 -0.00000 1.93110 A35 1.92768 0.00000 0.00000 -0.00000 -0.00000 1.92768 A36 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89307 -0.00000 0.00000 0.00000 0.00000 1.89307 A38 1.89331 -0.00000 0.00000 0.00000 0.00000 1.89331 A39 1.98143 -0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A41 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A42 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24635 -0.00000 0.00000 -0.00000 -0.00000 2.24635 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08340 0.00000 0.00000 0.00000 0.00000 2.08340 A47 2.20931 -0.00000 0.00000 -0.00000 -0.00000 2.20931 A48 2.11640 -0.00000 0.00000 -0.00000 -0.00000 2.11640 A49 2.08928 0.00000 0.00000 -0.00000 -0.00000 2.08928 A50 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A51 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10732 A52 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A53 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A54 2.08960 -0.00000 0.00000 -0.00000 -0.00000 2.08960 A55 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A56 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A57 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A58 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A59 2.09515 -0.00000 0.00000 0.00000 0.00000 2.09515 A60 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A61 2.09069 -0.00000 0.00000 -0.00000 -0.00000 2.09069 A62 2.10254 0.00000 0.00000 0.00000 0.00000 2.10254 A63 2.10677 0.00000 0.00000 -0.00000 -0.00000 2.10677 A64 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08121 A65 2.09517 -0.00000 0.00000 0.00000 0.00000 2.09517 A66 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A67 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A68 2.04640 -0.00000 0.00000 -0.00000 -0.00000 2.04640 A69 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A70 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A71 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A72 2.07231 0.00000 0.00000 0.00000 0.00000 2.07231 A73 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13413 0.00000 0.00000 -0.00000 -0.00000 2.13413 A75 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12072 -0.00000 0.00000 0.00000 0.00000 2.12072 A78 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A79 2.12051 -0.00000 0.00000 0.00000 0.00000 2.12051 A80 2.08078 0.00000 0.00000 -0.00000 -0.00000 2.08078 A81 2.08417 0.00000 0.00000 0.00000 0.00000 2.08417 A82 2.05378 -0.00000 0.00000 -0.00000 -0.00000 2.05378 A83 2.14518 -0.00000 0.00000 0.00000 0.00000 2.14518 A84 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 A85 3.14356 0.00000 0.00000 0.00000 0.00000 3.14356 D1 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D2 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D3 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D4 -3.10773 -0.00000 0.00000 0.00000 0.00000 -3.10773 D5 1.24368 -0.00000 0.00000 0.00001 0.00001 1.24369 D6 -0.87013 0.00000 0.00000 0.00001 0.00001 -0.87012 D7 -2.97545 -0.00000 0.00000 0.00001 0.00001 -2.97544 D8 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D9 3.05715 -0.00000 0.00000 0.00000 0.00000 3.05716 D10 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D11 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D12 -3.04894 0.00000 0.00000 -0.00000 -0.00000 -3.04894 D13 0.09807 -0.00000 0.00000 -0.00000 -0.00000 0.09806 D14 -1.57456 -0.00000 0.00000 -0.00001 -0.00001 -1.57456 D15 2.56864 -0.00000 0.00000 -0.00001 -0.00001 2.56863 D16 0.51816 -0.00000 0.00000 -0.00001 -0.00001 0.51815 D17 1.45220 0.00000 0.00000 -0.00000 -0.00000 1.45220 D18 -0.68779 -0.00000 0.00000 -0.00000 -0.00000 -0.68779 D19 -2.73827 0.00000 0.00000 -0.00000 -0.00000 -2.73827 D20 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D21 3.12899 0.00000 0.00000 0.00000 0.00000 3.12899 D22 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D23 -3.13581 0.00000 0.00000 0.00000 0.00000 -3.13581 D24 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D25 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D26 -0.00805 -0.00000 0.00000 -0.00000 -0.00000 -0.00805 D27 3.13336 -0.00000 0.00000 -0.00001 -0.00001 3.13335 D28 0.01452 -0.00000 0.00000 -0.00000 -0.00000 0.01452 D29 -3.13905 -0.00000 0.00000 -0.00000 -0.00000 -3.13905 D30 0.91709 -0.00000 0.00000 0.00000 0.00000 0.91709 D31 3.04146 -0.00000 0.00000 -0.00000 -0.00000 3.04146 D32 -1.12853 0.00000 0.00000 0.00000 0.00000 -1.12853 D33 3.04229 -0.00000 0.00000 0.00000 0.00000 3.04229 D34 -1.11652 -0.00000 0.00000 0.00000 0.00000 -1.11652 D35 0.99667 0.00000 0.00000 0.00000 0.00000 0.99667 D36 -1.14220 -0.00000 0.00000 0.00000 0.00000 -1.14220 D37 0.98217 -0.00000 0.00000 0.00000 0.00000 0.98217 D38 3.09537 0.00000 0.00000 0.00000 0.00000 3.09537 D39 -1.03072 -0.00000 0.00000 0.00000 0.00000 -1.03072 D40 1.08874 0.00000 0.00000 0.00000 0.00000 1.08874 D41 -3.12881 -0.00000 0.00000 0.00000 0.00000 -3.12881 D42 3.13479 0.00000 0.00000 0.00000 0.00000 3.13479 D43 -1.02893 0.00000 0.00000 0.00000 0.00000 -1.02893 D44 1.03670 -0.00000 0.00000 0.00000 0.00000 1.03670 D45 1.03922 -0.00000 0.00000 0.00000 0.00000 1.03922 D46 -3.12450 -0.00000 0.00000 0.00000 0.00000 -3.12450 D47 -1.05887 -0.00000 0.00000 0.00000 0.00000 -1.05887 D48 -0.04023 -0.00000 0.00000 0.00000 0.00000 -0.04023 D49 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D50 2.03536 -0.00000 0.00000 0.00000 0.00000 2.03536 D51 -1.06391 -0.00000 0.00000 -0.00000 -0.00000 -1.06391 D52 -2.14550 -0.00000 0.00000 0.00000 0.00000 -2.14550 D53 1.03841 -0.00000 0.00000 0.00000 0.00000 1.03842 D54 1.00259 -0.00000 0.00000 0.00000 0.00000 1.00259 D55 3.10042 -0.00000 0.00000 0.00000 0.00000 3.10042 D56 -1.08612 -0.00000 0.00000 0.00000 0.00000 -1.08612 D57 -1.11673 0.00000 0.00000 0.00000 0.00000 -1.11673 D58 0.98110 0.00000 0.00000 0.00000 0.00000 0.98110 D59 3.07774 0.00000 0.00000 0.00000 0.00000 3.07775 D60 3.08848 -0.00000 0.00000 0.00000 0.00000 3.08848 D61 -1.09687 -0.00000 0.00000 0.00000 0.00000 -1.09687 D62 0.99977 -0.00000 0.00000 0.00000 0.00000 0.99977 D63 2.33746 -0.00000 0.00000 -0.00003 -0.00003 2.33743 D64 -0.80393 -0.00000 0.00000 -0.00002 -0.00002 -0.80395 D65 -1.81226 -0.00000 0.00000 -0.00003 -0.00003 -1.81229 D66 1.32954 -0.00000 0.00000 -0.00002 -0.00002 1.32952 D67 0.27507 -0.00000 0.00000 -0.00003 -0.00003 0.27504 D68 -2.86632 -0.00000 0.00000 -0.00002 -0.00002 -2.86634 D69 -0.01418 0.00000 0.00000 0.00000 0.00000 -0.01418 D70 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D71 3.09886 0.00000 0.00000 -0.00000 -0.00000 3.09886 D72 -0.02973 -0.00000 0.00000 -0.00000 -0.00000 -0.02973 D73 2.85462 -0.00000 0.00000 -0.00003 -0.00003 2.85459 D74 -0.28561 -0.00000 0.00000 -0.00003 -0.00003 -0.28564 D75 -0.30060 -0.00000 0.00000 -0.00003 -0.00003 -0.30063 D76 2.84236 -0.00000 0.00000 -0.00004 -0.00004 2.84232 D77 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D78 -0.03223 -0.00000 0.00000 -0.00000 -0.00000 -0.03224 D79 -0.01220 0.00000 0.00000 -0.00000 -0.00000 -0.01220 D80 3.10801 -0.00000 0.00000 -0.00000 -0.00000 3.10800 D81 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13414 D82 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00003 D83 0.00878 0.00000 0.00000 0.00000 0.00000 0.00879 D84 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14024 D85 0.00691 -0.00000 0.00000 -0.00000 -0.00000 0.00691 D86 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D87 -3.11351 -0.00000 0.00000 0.00000 0.00000 -3.11351 D88 0.01761 0.00000 0.00000 0.00000 0.00000 0.01761 D89 3.14004 0.00000 0.00000 0.00000 0.00000 3.14005 D90 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D91 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12929 0.00000 0.00000 0.00000 0.00000 -3.12929 D93 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D94 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D95 -0.00526 0.00000 0.00000 -0.00000 -0.00000 -0.00526 D96 3.13927 0.00000 0.00000 -0.00000 -0.00000 3.13927 D97 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13426 0.00000 0.00000 -0.00000 -0.00000 -3.13426 D99 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D100 0.00437 0.00000 0.00000 -0.00000 -0.00000 0.00437 D101 -3.10117 0.00000 0.00000 -0.00000 -0.00000 -3.10118 D102 0.03027 -0.00000 0.00000 -0.00000 -0.00000 0.03027 D103 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D104 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D105 -0.03107 -0.00000 0.00000 0.00000 0.00000 -0.03106 D106 3.09919 -0.00000 0.00000 0.00000 0.00000 3.09919 D107 -3.13154 -0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D110 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D113 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D114 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D115 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D116 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D117 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D118 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D119 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D120 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D121 3.13145 -0.00000 0.00000 -0.00000 -0.00000 3.13145 D122 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.062652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996033 7.975381 6.694662 2 9 0 -2.036655 10.788272 2.824816 3 9 0 2.442097 9.510210 0.036110 4 8 0 1.048094 8.396553 4.482559 5 7 0 1.087730 11.140181 5.107581 6 7 0 2.084951 10.850293 5.968434 7 7 0 2.744816 12.432055 4.489432 8 7 0 -0.526544 7.362006 6.472477 9 7 0 3.815078 4.284327 11.924572 10 6 0 3.051662 11.652175 5.558114 11 6 0 1.500520 12.074896 4.231082 12 6 0 -0.147771 10.400168 5.136147 13 6 0 -0.088379 9.166231 4.192636 14 6 0 -1.387537 8.313681 4.363319 15 6 0 -1.368857 7.090654 3.439338 16 6 0 -1.516091 7.867549 5.791406 17 6 0 -2.201057 7.295140 8.054646 18 6 0 -0.886212 7.038912 7.760699 19 6 0 3.019056 4.755518 11.219825 20 6 0 0.114873 6.460425 8.663597 21 6 0 -0.087485 6.430245 10.051251 22 6 0 0.859758 5.869573 10.893227 23 6 0 2.038452 5.333129 10.354616 24 6 0 2.256419 5.367077 8.970444 25 6 0 1.300035 5.926923 8.136885 26 6 0 0.049267 9.649100 2.757729 27 6 0 1.190361 9.339217 2.018295 28 6 0 1.331659 9.823190 0.725405 29 6 0 0.368001 10.619990 0.122749 30 6 0 -0.775742 10.936119 0.850172 31 6 0 -0.914293 10.450020 2.141070 32 1 0 4.012260 11.679213 6.054006 33 1 0 0.868776 12.458166 3.442393 34 1 0 0.877235 7.968551 5.343916 35 1 0 -2.246354 8.943781 4.116341 36 1 0 -2.738765 7.101296 8.972086 37 1 0 -0.984109 6.866201 10.480961 38 1 0 0.700716 5.851260 11.966539 39 1 0 3.170892 4.952741 8.558346 40 1 0 1.460653 5.949613 7.064369 41 1 0 1.965619 8.728227 2.463820 42 1 0 0.514324 10.982058 -0.889163 43 1 0 -1.561644 11.555043 0.430085 44 1 0 -0.969831 11.060779 4.857022 45 1 0 -0.293872 10.073089 6.167016 46 1 0 -0.484268 6.483149 3.642698 47 1 0 -2.260347 6.477194 3.593927 48 1 0 -1.340816 7.403445 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879392 0.000000 3 F 8.732999 5.428586 0.000000 4 O 4.628795 4.240767 4.791074 0.000000 5 N 5.404803 3.885439 5.496448 2.814199 0.000000 6 N 5.882935 5.183996 6.092278 3.050203 1.348908 7 N 7.594888 5.323103 5.334875 4.377692 2.190201 8 N 2.554206 5.227348 7.406378 2.740355 4.329367 9 N 9.347036 12.623377 13.058732 8.941486 10.045523 10 C 7.168344 5.840223 5.954168 3.971169 2.078977 11 C 6.564620 4.018032 5.006194 3.714584 1.346232 12 C 4.052302 3.010109 5.788767 2.423168 1.440450 13 C 4.016554 2.880577 4.878354 1.402865 2.473223 14 C 2.852520 2.985288 5.901061 2.439955 3.830140 15 C 3.745341 3.807358 5.653281 2.938593 5.021606 16 C 1.737160 4.195506 7.175586 2.927110 4.237643 17 C 1.715888 6.291273 9.526927 4.952767 5.855395 18 C 2.542588 6.304297 8.766655 4.041155 5.268386 19 C 8.186936 11.507846 12.166161 7.907755 9.047291 20 C 3.981146 7.579623 9.441964 4.701124 5.957500 21 C 4.702529 8.661006 10.779055 6.013837 6.928527 22 C 6.076964 9.883423 11.560062 6.893313 7.829749 23 C 6.761863 10.151993 11.139233 6.696748 7.883977 24 C 6.290523 9.251410 9.849993 5.547873 7.043882 25 C 4.973167 7.936264 8.931227 4.417765 6.033225 26 C 5.251154 2.377664 3.626588 2.354053 2.970443 27 C 6.422955 3.628205 2.350562 2.642243 3.577386 28 C 7.601010 4.084660 1.343934 4.028884 4.582296 29 C 7.842239 3.621030 2.353931 4.941066 5.063315 30 C 6.917638 2.347548 3.612534 4.792703 4.651849 31 C 5.585041 1.357063 4.071788 3.681068 3.644806 32 H 7.952671 6.914536 6.586734 4.693782 3.120762 33 H 6.753470 3.407561 4.771640 4.196522 2.134919 34 H 4.102044 4.773620 5.744416 0.976891 3.187381 35 H 2.854392 2.261450 6.241050 3.359606 4.113738 36 H 2.452932 7.202478 10.606408 6.014470 6.774146 37 H 4.428790 8.666432 11.305954 6.515570 7.171654 38 H 6.780157 10.744226 12.599820 7.912595 8.669935 39 H 7.116223 9.697697 9.691758 5.742661 7.384561 40 H 4.909426 7.322403 7.939616 3.580987 5.559684 41 H 6.563900 4.515783 2.594669 2.242134 3.684790 42 H 8.881279 4.509843 2.595915 5.985410 6.026171 43 H 7.356383 2.558967 4.512927 5.762754 5.391685 44 H 4.123359 2.311327 6.106285 3.363085 2.074281 45 H 3.461280 3.836544 6.737238 2.729293 2.042036 46 H 4.224950 4.648971 5.543843 2.591257 5.128841 47 H 3.521414 4.384857 6.631006 3.926753 5.936684 48 H 4.645127 3.482574 4.929555 3.326011 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386583 6.351351 0.000000 9 N 9.032211 11.082069 7.618867 0.000000 10 C 1.321327 1.358105 5.660845 9.767281 0.000000 11 C 2.204452 1.320068 5.598586 11.191066 2.084647 12 C 2.424946 3.593586 3.340610 9.959438 3.461495 13 C 3.273055 4.333669 2.940220 9.942475 4.231348 14 C 4.590095 5.835516 2.468916 10.023745 5.681510 15 C 5.697368 6.823164 3.159597 10.331885 6.696094 16 C 4.679274 6.378493 1.303317 8.881249 5.936513 17 C 5.946534 7.972472 2.304718 7.761135 7.266876 18 C 5.154285 7.278155 1.375960 6.857675 6.452939 19 C 8.099133 10.212866 6.473204 1.162902 8.923000 20 C 5.515075 7.746006 2.454642 5.390815 6.724806 21 C 6.397320 8.658954 3.724053 4.831594 7.570408 22 C 7.110714 9.360994 4.867465 3.508646 8.167396 23 C 7.048394 9.235480 5.076076 2.592518 7.997710 24 C 6.253569 8.380448 4.238451 3.511216 7.195753 25 C 5.436713 7.596581 2.857640 4.834267 6.518954 26 C 3.986917 4.243774 4.400194 11.269123 4.568243 27 C 4.322874 4.253057 5.166901 11.426959 4.620015 28 C 5.395530 4.792815 6.522207 12.738435 5.445978 29 C 6.096966 5.291573 7.192615 13.831341 6.149035 30 C 5.864089 5.279807 6.666835 13.710007 6.109540 31 C 4.878976 4.778320 5.333598 12.493985 5.371235 32 H 2.099750 2.149670 6.278068 9.443875 1.081383 33 H 3.231907 2.148603 6.090909 12.142476 3.144978 34 H 3.186384 4.913336 1.900564 8.093792 4.282885 35 H 5.081854 6.100739 3.318303 10.927943 6.122342 36 H 6.807727 8.864584 3.348125 7.720450 8.117558 37 H 6.756850 8.987882 4.064866 5.637578 7.964133 38 H 7.929925 10.168203 5.828657 3.486588 8.957984 39 H 6.532077 8.525123 4.881233 3.491881 7.341527 40 H 5.060384 7.092350 2.508813 5.651378 6.108955 41 H 4.098746 4.292853 4.913936 10.614829 4.393588 42 H 7.036396 6.000572 8.269336 14.830590 6.960928 43 H 6.668407 5.982729 7.427213 14.625174 6.898457 44 H 3.257489 3.976697 4.060433 10.897978 4.124765 45 H 2.510435 4.196741 2.738140 9.140170 3.749250 46 H 5.575113 6.821541 2.963415 9.586899 6.549080 47 H 6.606353 7.830323 3.474913 10.541305 7.671760 48 H 6.033689 6.810087 4.160845 11.277252 6.882439 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554459 0.000000 14 C 4.743953 2.547098 1.563261 0.000000 15 C 5.805415 3.914473 2.552470 1.532933 0.000000 16 C 5.407062 2.952257 2.506193 1.501664 2.481424 17 C 7.153138 4.730203 4.783254 3.914734 4.694192 18 C 6.596652 4.328003 4.230024 3.663135 4.348538 19 C 10.233367 8.882680 8.859568 8.893271 9.232693 20 C 7.286253 5.294663 5.229932 4.917742 5.467313 21 C 8.261853 6.318399 6.465987 6.131072 6.767233 22 C 9.126927 7.394956 7.527605 7.325551 7.875164 23 C 9.123512 7.595188 7.562148 7.517762 7.906941 24 C 8.247895 6.768602 6.539045 6.571643 6.834213 25 C 7.286499 5.577678 5.289415 5.211474 5.526681 26 C 3.187693 2.501959 1.520219 2.534889 3.003550 27 C 3.532218 3.554886 2.528410 3.632687 3.691205 28 C 4.169947 4.687885 3.803918 4.786132 4.703720 29 C 4.503081 5.044651 4.345765 5.136477 5.145158 30 C 4.231870 4.364765 3.844090 4.426474 4.673667 31 C 3.583251 3.092011 2.557180 3.118701 3.630079 32 H 3.128652 4.447953 5.157036 6.583543 7.539747 33 H 1.080752 2.852635 3.509394 4.807890 5.815256 34 H 4.299879 2.646992 1.921535 2.491963 3.072954 35 H 4.884271 2.750475 2.170751 1.093430 2.159263 36 H 8.073745 5.684210 5.842230 4.953427 5.699830 37 H 8.506755 6.461843 6.755406 6.299484 7.055697 38 H 9.960454 8.250258 8.487949 8.260344 8.861850 39 H 8.499438 7.238745 6.887363 7.047939 7.168279 40 H 6.748941 5.110040 4.581810 4.582213 4.738032 41 H 3.813098 3.795146 2.720213 3.876028 3.840835 42 H 5.327643 6.089444 5.430023 6.190789 6.117624 43 H 4.908632 5.047752 4.694009 5.099713 5.387351 44 H 2.742784 1.090917 2.192642 2.822192 4.234494 45 H 3.312841 1.091337 2.182383 2.746806 4.182193 46 H 5.962651 4.205551 2.767326 2.164726 1.092207 47 H 6.773799 4.714992 3.508108 2.174040 1.093154 48 H 5.768602 4.234669 2.813758 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371450 0.000000 19 C 7.727874 6.611930 5.694784 0.000000 20 C 3.590197 2.535961 1.466984 4.227919 0.000000 21 C 4.717312 3.033424 2.501013 3.717644 1.402656 22 C 5.972030 4.411164 3.772068 2.451602 2.423884 23 C 6.315136 5.206994 4.265180 1.429617 2.798303 24 C 5.530866 4.942186 3.759607 2.452618 2.424002 25 C 4.147031 3.759844 2.481474 3.719105 1.402377 26 C 3.850645 6.217911 5.719957 10.216353 6.712020 27 C 4.871043 7.219245 6.525240 10.441388 7.321485 28 C 6.131769 8.519912 7.884575 11.775461 8.706529 29 C 6.577188 8.976061 8.528508 12.828298 9.503269 30 C 5.863449 8.197115 7.934469 12.654249 9.048460 31 C 4.511793 6.824911 6.573940 11.415884 7.714882 32 H 6.720150 7.863076 6.959901 8.695384 7.016789 33 H 5.681481 7.573216 7.148151 11.155400 7.987630 34 H 2.436895 4.156612 3.132860 7.031166 3.725039 35 H 2.120708 4.269697 4.331265 9.783945 5.693854 36 H 3.492678 1.080927 2.214341 6.611165 2.940940 37 H 4.824689 2.748082 2.727497 4.585437 2.162228 38 H 6.863813 5.080156 4.649511 2.670755 3.409359 39 H 6.174129 5.882039 4.631246 2.673092 3.409317 40 H 3.762967 4.024825 2.679407 4.595901 2.151647 41 H 4.892433 7.118445 6.248492 9.672630 6.856049 42 H 7.645440 10.047805 9.608851 13.844533 10.576386 43 H 6.507185 8.757258 8.636525 13.551194 9.826320 44 H 3.371675 5.091243 4.961224 9.805754 6.068760 45 H 2.549374 3.862318 3.478063 8.048785 4.410366 46 H 2.756478 4.803330 4.174729 8.524719 5.056570 47 H 2.704796 4.535478 4.423320 9.433482 5.598527 48 H 3.435122 5.728346 5.399934 10.195355 6.506729 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417301 2.791873 2.411676 1.386693 0.000000 26 C 7.973405 9.007110 8.960868 7.861620 6.659905 27 C 8.638483 9.534786 9.287747 8.077546 7.006634 28 C 10.024842 10.919633 10.648094 9.417685 8.373287 29 C 10.785943 11.781828 11.637543 10.461401 9.333806 30 C 10.268225 11.366956 11.386292 10.302769 9.082790 31 C 8.911407 10.036334 10.117491 9.084607 7.830163 32 H 7.767724 8.191962 7.916056 7.171586 6.692039 33 H 8.995959 9.946083 9.995655 9.097717 8.054898 34 H 5.045401 5.933032 5.779359 4.671351 3.485352 35 H 6.797185 8.063800 8.385252 7.525297 6.151673 36 H 2.940100 4.261137 5.278220 5.287663 4.288195 37 H 1.085653 2.136136 3.391482 3.876862 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876700 3.410804 2.157243 1.085246 2.150991 40 H 3.398412 3.876550 3.397003 2.146093 1.084714 41 H 8.189326 8.969377 8.590498 7.329260 6.361916 42 H 11.864815 12.848406 12.675012 11.479319 10.375031 43 H 11.000161 12.151753 12.254356 11.216340 9.962917 44 H 7.014299 8.168952 8.489952 7.729630 6.501251 45 H 5.329183 6.429423 6.741139 6.042330 4.859179 46 H 6.421042 7.399530 7.261990 6.094412 4.867323 47 H 6.813264 7.961409 8.092928 7.109182 5.798068 48 H 7.821607 8.914096 8.894054 7.769100 6.492650 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397245 1.386328 32 H 5.540047 5.452124 6.246954 7.041476 7.110348 33 H 3.005198 3.443736 3.813054 3.827493 3.426467 34 H 3.193452 3.610613 4.997683 5.877927 5.633163 35 H 2.759198 4.045884 5.007393 5.058982 4.098776 36 H 7.272047 8.294669 9.590872 10.017184 9.193738 37 H 8.274098 9.080795 10.453585 11.100076 10.457521 38 H 9.982492 10.553348 11.938904 12.772112 12.312974 39 H 8.089962 8.120095 9.405265 10.541973 10.525809 40 H 5.850244 6.084844 7.429919 8.437558 8.275442 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166026 43 H 3.412563 3.873736 3.384928 2.166175 1.084981 44 H 2.727348 3.960880 4.888634 4.939375 4.013484 45 H 3.452643 4.466923 5.684710 6.104943 5.407943 46 H 3.330327 3.687844 4.792084 5.498169 5.264228 47 H 4.011799 4.751966 5.685651 6.009996 5.441898 48 H 2.666240 3.208418 3.971879 4.291511 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410375 0.000000 33 H 2.984196 4.160383 0.000000 34 H 4.430066 4.909341 4.875706 0.000000 35 H 2.818659 7.099815 4.744380 3.494971 0.000000 36 H 7.823391 8.663074 8.502231 5.195306 5.216846 37 H 9.077578 8.229624 9.178491 5.573958 6.813075 38 H 10.967985 8.938088 10.786127 6.955086 8.937254 39 H 9.385640 7.226689 9.370385 4.968755 8.062652 40 H 7.080460 6.352940 7.471967 2.715961 5.603375 41 H 3.370850 5.078040 4.009128 3.171221 4.529680 42 H 3.392097 7.805714 4.589870 6.932835 6.068854 43 H 2.137197 7.919111 3.974491 6.554144 4.569026 44 H 2.784332 5.161053 2.708199 3.634638 2.580658 45 H 4.090873 4.597302 3.803145 2.545205 3.048407 46 H 4.263318 7.282324 6.129574 2.637091 3.063331 47 H 4.439145 8.512262 6.751771 3.889862 2.521343 48 H 3.086529 7.768252 5.615622 3.735124 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326110 0.000000 38 H 4.728569 2.464890 0.000000 39 H 6.301707 4.962036 4.304055 0.000000 40 H 4.754037 4.300011 4.961699 2.480048 0.000000 41 H 8.193635 8.743145 10.008926 7.269816 5.398216 42 H 11.085447 12.184634 13.843009 11.518048 9.459371 43 H 9.705013 11.105805 13.066798 11.491559 9.196133 44 H 5.978327 7.015938 8.970789 8.255514 6.074837 45 H 4.762087 5.419472 7.242066 6.628802 4.570192 46 H 5.819557 6.867198 8.431477 6.313947 3.971801 47 H 5.435346 7.015080 8.902827 7.514504 5.115481 48 H 6.733438 8.114331 9.911773 8.023816 5.638272 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525544 0.000000 44 H 4.448042 5.935280 4.493586 0.000000 45 H 4.541763 7.160242 6.059357 1.774411 0.000000 46 H 3.525915 6.463369 6.099651 4.760783 4.392733 47 H 4.919663 6.934746 6.023507 4.926469 4.839243 48 H 3.562678 5.197691 4.597261 4.425900 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333912 0.0738605 0.0661336 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3306677974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2762898157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000009 0.000014 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3606 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2248 828. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000187 -0.000003293 -0.000002150 2 9 -0.000000059 -0.000001708 -0.000001117 3 9 0.000002718 0.000003084 0.000001399 4 8 0.000000917 0.000000736 0.000000267 5 7 -0.000002155 0.000001156 0.000000996 6 7 -0.000002200 0.000001419 0.000001669 7 7 -0.000002910 0.000002738 0.000002508 8 7 0.000000317 -0.000001104 -0.000000756 9 7 -0.000000353 0.000001737 0.000001099 10 6 -0.000003063 0.000002119 0.000002405 11 6 -0.000002294 0.000000976 0.000001531 12 6 -0.000001675 -0.000000791 0.000000050 13 6 0.000000508 0.000000428 -0.000000239 14 6 0.000000462 -0.000001970 -0.000001001 15 6 0.000002671 -0.000000764 -0.000001218 16 6 0.000000410 -0.000001505 -0.000001397 17 6 -0.000000701 -0.000002827 -0.000002091 18 6 0.000000020 -0.000001631 -0.000000875 19 6 -0.000000045 0.000001024 0.000001056 20 6 -0.000000031 -0.000000982 -0.000000677 21 6 -0.000001037 -0.000001397 -0.000000831 22 6 -0.000000881 -0.000000853 -0.000000307 23 6 -0.000000321 0.000000464 0.000000225 24 6 0.000000719 0.000000921 0.000000663 25 6 0.000000465 0.000000353 0.000000013 26 6 0.000000479 0.000000360 0.000000111 27 6 0.000001647 0.000001553 0.000000596 28 6 0.000001606 0.000001989 0.000001273 29 6 0.000001532 0.000001265 0.000000347 30 6 0.000000748 0.000000027 -0.000000060 31 6 -0.000000056 -0.000000212 0.000000008 32 1 -0.000003210 0.000003227 0.000002990 33 1 -0.000002304 0.000000943 0.000001185 34 1 0.000000565 0.000000538 0.000000328 35 1 0.000000460 -0.000001865 -0.000001575 36 1 -0.000000957 -0.000003587 -0.000002282 37 1 -0.000001678 -0.000002370 -0.000001185 38 1 -0.000001713 -0.000001156 -0.000000363 39 1 0.000001262 0.000001861 0.000000943 40 1 0.000001372 0.000000634 0.000000117 41 1 0.000001668 0.000002140 0.000001055 42 1 0.000001749 0.000001626 0.000000666 43 1 0.000000447 -0.000000564 -0.000000551 44 1 -0.000001981 -0.000000966 -0.000000327 45 1 -0.000001843 -0.000000649 0.000000032 46 1 0.000002969 -0.000000329 -0.000001008 47 1 0.000003015 -0.000001948 -0.000002144 48 1 0.000002929 -0.000000849 -0.000001380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003587 RMS 0.000001516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000079 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 43 DE= -2.46D-11 DEPred=-2.06D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00263 0.00324 0.00355 0.00399 0.00845 Eigenvalues --- 0.01000 0.01198 0.01429 0.01639 0.01665 Eigenvalues --- 0.01810 0.01881 0.02037 0.02064 0.02120 Eigenvalues --- 0.02125 0.02146 0.02171 0.02184 0.02188 Eigenvalues --- 0.02190 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02233 0.02242 0.02256 0.02299 0.02457 Eigenvalues --- 0.02496 0.02527 0.03130 0.03444 0.04159 Eigenvalues --- 0.04583 0.04875 0.05039 0.05458 0.05529 Eigenvalues --- 0.05645 0.05867 0.05877 0.06210 0.07020 Eigenvalues --- 0.07365 0.08295 0.08648 0.09352 0.12577 Eigenvalues --- 0.14739 0.15265 0.15612 0.15894 0.15985 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16026 0.16059 0.16211 0.16439 0.18409 Eigenvalues --- 0.19085 0.19955 0.21404 0.22003 0.22171 Eigenvalues --- 0.22745 0.23002 0.23280 0.23512 0.23742 Eigenvalues --- 0.24119 0.24723 0.24905 0.24966 0.25002 Eigenvalues --- 0.25088 0.25358 0.25782 0.25931 0.26739 Eigenvalues --- 0.27207 0.27536 0.29229 0.30550 0.30631 Eigenvalues --- 0.30925 0.33095 0.33918 0.34430 0.34506 Eigenvalues --- 0.34611 0.34664 0.34737 0.35008 0.35297 Eigenvalues --- 0.35360 0.35390 0.35397 0.35432 0.35467 Eigenvalues --- 0.35658 0.35895 0.35931 0.36242 0.36942 Eigenvalues --- 0.40112 0.40955 0.41257 0.42330 0.42507 Eigenvalues --- 0.42972 0.43778 0.45382 0.46032 0.46489 Eigenvalues --- 0.46592 0.46893 0.47142 0.47275 0.47443 Eigenvalues --- 0.47707 0.47886 0.48517 0.49747 0.50707 Eigenvalues --- 0.52094 0.52762 0.54027 0.55811 0.59019 Eigenvalues --- 0.64059 0.66907 1.26279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-7.68736369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62894553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95414 0.00000 0.00000 0.00000 0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04266 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A5 2.25571 0.00000 0.00000 0.00000 0.00000 2.25571 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A9 2.01258 0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A11 2.14980 -0.00000 0.00000 -0.00000 -0.00000 2.14980 A12 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A13 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A14 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A15 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A16 1.90727 0.00000 0.00000 -0.00000 -0.00000 1.90727 A17 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 0.00000 0.00000 -0.00000 -0.00000 1.93284 A19 1.91830 0.00000 0.00000 0.00000 0.00000 1.91830 A20 1.89895 -0.00000 0.00000 -0.00000 -0.00000 1.89895 A21 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A22 1.92993 0.00000 0.00000 -0.00000 -0.00000 1.92993 A23 1.87128 0.00000 0.00000 0.00000 0.00000 1.87128 A24 1.91228 0.00000 0.00000 -0.00000 -0.00000 1.91228 A25 1.90100 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A26 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A27 1.93818 -0.00000 0.00000 -0.00000 -0.00000 1.93818 A28 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A31 1.91048 0.00000 0.00000 0.00000 0.00000 1.91048 A32 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A33 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A34 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A35 1.92768 0.00000 0.00000 0.00000 0.00000 1.92768 A36 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A37 1.89307 -0.00000 0.00000 -0.00000 -0.00000 1.89307 A38 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A39 1.98143 -0.00000 0.00000 -0.00000 -0.00000 1.98143 A40 2.15193 -0.00000 0.00000 -0.00000 -0.00000 2.15193 A41 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A42 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A43 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A44 2.24635 -0.00000 0.00000 0.00000 0.00000 2.24635 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08340 -0.00000 0.00000 -0.00000 -0.00000 2.08340 A47 2.20931 0.00000 0.00000 0.00000 0.00000 2.20931 A48 2.11640 -0.00000 0.00000 -0.00000 -0.00000 2.11640 A49 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A50 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07751 A51 2.10732 0.00000 0.00000 0.00000 0.00000 2.10733 A52 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A53 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A54 2.08960 0.00000 0.00000 0.00000 0.00000 2.08960 A55 2.10315 -0.00000 0.00000 -0.00000 -0.00000 2.10315 A56 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A57 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A58 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A59 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09515 A60 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A61 2.09069 0.00000 0.00000 0.00000 0.00000 2.09069 A62 2.10254 -0.00000 0.00000 -0.00000 -0.00000 2.10254 A63 2.10677 0.00000 0.00000 0.00000 0.00000 2.10677 A64 2.08121 0.00000 0.00000 0.00000 0.00000 2.08122 A65 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A66 2.09898 0.00000 0.00000 -0.00000 -0.00000 2.09898 A67 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A68 2.04640 0.00000 0.00000 0.00000 0.00000 2.04640 A69 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A70 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A71 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A72 2.07231 0.00000 0.00000 0.00000 0.00000 2.07231 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A75 2.06458 -0.00000 0.00000 -0.00000 -0.00000 2.06458 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12072 -0.00000 0.00000 -0.00000 -0.00000 2.12072 A78 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A79 2.12051 -0.00000 0.00000 -0.00000 -0.00000 2.12051 A80 2.08078 0.00000 0.00000 0.00000 0.00000 2.08078 A81 2.08417 -0.00000 0.00000 -0.00000 -0.00000 2.08417 A82 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 A83 2.14518 -0.00000 0.00000 -0.00000 -0.00000 2.14518 A84 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 A85 3.14356 -0.00000 0.00000 -0.00000 -0.00000 3.14356 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 -3.14136 -0.00000 0.00000 -0.00001 -0.00001 -3.14137 D3 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D4 -3.10773 0.00000 0.00000 -0.00000 -0.00000 -3.10773 D5 1.24369 0.00000 0.00000 -0.00001 -0.00001 1.24368 D6 -0.87012 -0.00000 0.00000 -0.00001 -0.00001 -0.87013 D7 -2.97544 -0.00000 0.00000 -0.00001 -0.00001 -2.97545 D8 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D9 3.05716 0.00000 0.00000 -0.00000 -0.00000 3.05715 D10 -0.01219 -0.00000 0.00000 -0.00000 -0.00000 -0.01219 D11 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0.00113 D121 3.13145 0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.433805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996040 7.975367 6.694658 2 9 0 -2.036653 10.788278 2.824826 3 9 0 2.442087 9.510210 0.036102 4 8 0 1.048091 8.396543 4.482551 5 7 0 1.087744 11.140170 5.107576 6 7 0 2.084970 10.850271 5.968421 7 7 0 2.744835 12.432035 4.489422 8 7 0 -0.526546 7.362012 6.472482 9 7 0 3.815087 4.284360 11.924585 10 6 0 3.051683 11.652148 5.558098 11 6 0 1.500535 12.074884 4.231077 12 6 0 -0.147761 10.400164 5.136146 13 6 0 -0.088378 9.166228 4.192634 14 6 0 -1.387541 8.313685 4.363321 15 6 0 -1.368871 7.090660 3.439338 16 6 0 -1.516094 7.867551 5.791408 17 6 0 -2.201067 7.295123 8.054641 18 6 0 -0.886217 7.038907 7.760700 19 6 0 3.019061 4.755543 11.219836 20 6 0 0.114869 6.460425 8.663599 21 6 0 -0.087509 6.430208 10.051250 22 6 0 0.859737 5.869544 10.893228 23 6 0 2.038454 5.333144 10.354624 24 6 0 2.256440 5.367128 8.970456 25 6 0 1.300053 5.926966 8.136895 26 6 0 0.049264 9.649099 2.757729 27 6 0 1.190355 9.339214 2.018290 28 6 0 1.331652 9.823192 0.725402 29 6 0 0.367996 10.619997 0.122752 30 6 0 -0.775744 10.936128 0.850179 31 6 0 -0.914295 10.450025 2.141075 32 1 0 4.012285 11.679178 6.053984 33 1 0 0.868790 12.458161 3.442393 34 1 0 0.877236 7.968548 5.343914 35 1 0 -2.246355 8.943791 4.116348 36 1 0 -2.738779 7.101271 8.972077 37 1 0 -0.984151 6.866129 10.480957 38 1 0 0.700678 5.851203 11.966538 39 1 0 3.170930 4.952826 8.558362 40 1 0 1.460687 5.949681 7.064381 41 1 0 1.965612 8.728220 2.463811 42 1 0 0.514317 10.982069 -0.889160 43 1 0 -1.561646 11.555056 0.430095 44 1 0 -0.969817 11.060780 4.857022 45 1 0 -0.293862 10.073087 6.167016 46 1 0 -0.484283 6.483150 3.642693 47 1 0 -2.260363 6.477203 3.593928 48 1 0 -1.340832 7.403453 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879395 0.000000 3 F 8.733003 5.428587 0.000000 4 O 4.628801 4.240766 4.791074 0.000000 5 N 5.404822 3.885439 5.496441 2.814200 0.000000 6 N 5.882955 5.183996 6.092266 3.050198 1.348908 7 N 7.594907 5.323105 5.334864 4.377692 2.190201 8 N 2.554206 5.227343 7.406384 2.740357 4.329363 9 N 9.347038 12.623368 13.058739 8.941486 10.045503 10 C 7.168364 5.840223 5.954154 3.971165 2.078977 11 C 6.564638 4.018034 5.006185 3.714585 1.346232 12 C 4.052320 3.010108 5.788764 2.423169 1.440451 13 C 4.016562 2.880576 4.878354 1.402865 2.473223 14 C 2.852518 2.985285 5.901064 2.439956 3.830140 15 C 3.745330 3.807353 5.653286 2.938593 5.021604 16 C 1.737160 4.195503 7.175589 2.927111 4.237645 17 C 1.715887 6.291274 9.526933 4.952774 5.855413 18 C 2.542588 6.304295 8.766662 4.041161 5.268391 19 C 8.186938 11.507838 12.166169 7.907756 9.047274 20 C 3.981147 7.579619 9.441972 4.701129 5.957499 21 C 4.702529 8.661013 10.779075 6.013856 6.928554 22 C 6.076965 9.883427 11.560081 6.893328 7.829767 23 C 6.761865 10.151987 11.139241 6.696750 7.883965 24 C 6.290526 9.251394 9.849988 5.547860 7.043842 25 C 4.973169 7.936249 8.931222 4.417751 6.033187 26 C 5.251159 2.377663 3.626588 2.354053 2.970441 27 C 6.422959 3.628204 2.350562 2.642244 3.577381 28 C 7.601013 4.084660 1.343934 4.028884 4.582289 29 C 7.842242 3.621030 2.353932 4.941066 5.063309 30 C 6.917641 2.347548 3.612534 4.792703 4.651845 31 C 5.585044 1.357062 4.071789 3.681068 3.644803 32 H 7.952691 6.914536 6.586717 4.693777 3.120762 33 H 6.753487 3.407565 4.771635 4.196525 2.134919 34 H 4.102052 4.773618 5.744418 0.976890 3.187374 35 H 2.854392 2.261446 6.241052 3.359607 4.113737 36 H 2.452930 7.202479 10.606414 6.014479 6.774168 37 H 4.428789 8.666451 11.305984 6.515600 7.171708 38 H 6.780156 10.744235 12.599847 7.912617 8.669968 39 H 7.116226 9.697673 9.691742 5.742635 7.384498 40 H 4.909431 7.322379 7.939598 3.580951 5.559617 41 H 6.563905 4.515783 2.594669 2.242135 3.684786 42 H 8.881281 4.509843 2.595916 5.985411 6.026165 43 H 7.356386 2.558968 4.512927 5.762754 5.391682 44 H 4.123379 2.311324 6.106278 3.363085 2.074281 45 H 3.461301 3.836542 6.737236 2.729296 2.042036 46 H 4.224941 4.648966 5.543846 2.591255 5.128839 47 H 3.521398 4.384852 6.631010 3.926752 5.936684 48 H 4.645117 3.482569 4.929560 3.326010 5.218599 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386576 6.351347 0.000000 9 N 9.032186 11.082044 7.618868 0.000000 10 C 1.321327 1.358105 5.660838 9.767253 0.000000 11 C 2.204452 1.320068 5.598582 11.191045 2.084646 12 C 2.424947 3.593587 3.340605 9.959424 3.461495 13 C 3.273051 4.333668 2.940220 9.942472 4.231344 14 C 4.590092 5.835516 2.468917 10.023747 5.681508 15 C 5.697363 6.823162 3.159605 10.331899 6.696089 16 C 4.679275 6.378496 1.303317 8.881249 5.936514 17 C 5.946554 7.972491 2.304717 7.761138 7.266896 18 C 5.154291 7.278162 1.375960 6.857676 6.452946 19 C 8.099111 10.212846 6.473205 1.162902 8.922976 20 C 5.515073 7.746006 2.454642 5.390816 6.724805 21 C 6.397352 8.658986 3.724056 4.831594 7.570442 22 C 7.110736 9.361016 4.867468 3.508646 8.167420 23 C 7.048378 9.235466 5.076077 2.592518 7.997694 24 C 6.253517 8.380401 4.238449 3.511217 7.195699 25 C 5.436663 7.596538 2.857638 4.834268 6.518904 26 C 3.986911 4.243772 4.400195 11.269121 4.568238 27 C 4.322865 4.253050 5.166904 11.426961 4.620004 28 C 5.395519 4.792806 6.522211 12.738438 5.445965 29 C 6.096956 5.291564 7.192617 13.831341 6.149025 30 C 5.864083 5.279802 6.666835 13.710004 6.109533 31 C 4.878971 4.778318 5.333597 12.493980 5.371231 32 H 2.099750 2.149669 6.278061 9.443843 1.081383 33 H 3.231907 2.148604 6.090906 12.142457 3.144978 34 H 3.186370 4.913329 1.900568 8.093791 4.282873 35 H 5.081851 6.100738 3.318303 10.927943 6.122340 36 H 6.807753 8.864608 3.348124 7.720456 8.117585 37 H 6.756913 8.987945 4.064872 5.637577 7.964200 38 H 7.929965 10.168245 5.828660 3.486588 8.958029 39 H 6.531995 8.525046 4.881229 3.491882 7.341438 40 H 5.060300 7.092275 2.508808 5.651378 6.108869 41 H 4.098736 4.292847 4.913941 10.614833 4.393577 42 H 7.036387 6.000563 8.269339 14.830591 6.960917 43 H 6.668402 5.982725 7.427213 14.625169 6.898452 44 H 3.257491 3.976697 4.060429 10.897964 4.124765 45 H 2.510437 4.196741 2.738135 9.140154 3.749251 46 H 5.575107 6.821539 2.963425 9.586918 6.549074 47 H 6.606350 7.830322 3.474921 10.541323 7.671757 48 H 6.033684 6.810084 4.160852 11.277267 6.882434 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743954 2.547098 1.563262 0.000000 15 C 5.805414 3.914471 2.552469 1.532933 0.000000 16 C 5.407064 2.952259 2.506195 1.501664 2.481425 17 C 7.153155 4.730217 4.783261 3.914733 4.694185 18 C 6.596658 4.328008 4.230028 3.663136 4.348540 19 C 10.233349 8.882668 8.859565 8.893274 9.232706 20 C 7.286253 5.294661 5.229934 4.917743 5.467320 21 C 8.261880 6.318419 6.466002 6.131077 6.767235 22 C 9.126946 7.394969 7.527617 7.325556 7.875170 23 C 9.123500 7.595178 7.562147 7.517764 7.906953 24 C 8.247855 6.768572 6.539031 6.571643 6.834230 25 C 7.286461 5.577648 5.289400 5.211473 5.526697 26 C 3.187692 2.501957 1.520218 2.534890 3.003549 27 C 3.532212 3.554883 2.528410 3.632689 3.691207 28 C 4.169939 4.687881 3.803917 4.786134 4.703722 29 C 4.503074 5.044646 4.345764 5.136479 5.145160 30 C 4.231866 4.364761 3.844089 4.426474 4.673667 31 C 3.583250 3.092008 2.557179 3.118700 3.630077 32 H 3.128651 4.447953 5.157032 6.583540 7.539741 33 H 1.080752 2.852635 3.509396 4.807892 5.815256 34 H 4.299872 2.646987 1.921534 2.491966 3.072961 35 H 4.884270 2.750474 2.170751 1.093431 2.159263 36 H 8.073766 5.684227 5.842238 4.953425 5.699821 37 H 8.506810 6.461885 6.755433 6.299493 7.055695 38 H 9.960489 8.250281 8.487967 8.260350 8.861852 39 H 8.499372 7.238699 6.887338 7.047936 7.168300 40 H 6.748875 5.109989 4.581780 4.582209 4.738055 41 H 3.813094 3.795144 2.720213 3.876031 3.840837 42 H 5.327635 6.089439 5.430023 6.190791 6.117626 43 H 4.908629 5.047749 4.694009 5.099713 5.387350 44 H 2.742783 1.090917 2.192641 2.822192 4.234492 45 H 3.312841 1.091337 2.182384 2.746807 4.182194 46 H 5.962650 4.205550 2.767324 2.164726 1.092207 47 H 6.773799 4.714992 3.508108 2.174040 1.093154 48 H 5.768600 4.234667 2.813757 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611933 5.694785 0.000000 20 C 3.590198 2.535963 1.466984 4.227920 0.000000 21 C 4.717315 3.033422 2.501013 3.717644 1.402656 22 C 5.972032 4.411164 3.772068 2.451602 2.423884 23 C 6.315137 5.206997 4.265181 1.429618 2.798304 24 C 5.530865 4.942191 3.759608 2.452619 2.424003 25 C 4.147030 3.759848 2.481474 3.719106 1.402376 26 C 3.850646 6.217915 5.719961 10.216352 6.712023 27 C 4.871045 7.219251 6.525246 10.441391 7.321491 28 C 6.131771 8.519917 7.884580 11.775465 8.706534 29 C 6.577190 8.976065 8.528512 12.828299 9.503273 30 C 5.863449 8.197118 7.934472 12.654247 9.048461 31 C 4.511792 6.824914 6.573941 11.415880 7.714882 32 H 6.720150 7.863098 6.959908 8.695358 7.016789 33 H 5.681483 7.573230 7.148157 11.155385 7.987630 34 H 2.436900 4.156621 3.132867 7.031165 3.725044 35 H 2.120708 4.269696 4.331265 9.783944 5.693854 36 H 3.492678 1.080926 2.214341 6.611171 2.940943 37 H 4.824695 2.748078 2.727498 4.585436 2.162228 38 H 6.863815 5.080154 4.649511 2.670756 3.409359 39 H 6.174127 5.882044 4.631246 2.673093 3.409317 40 H 3.762965 4.024831 2.679409 4.595900 2.151647 41 H 4.892436 7.118452 6.248499 9.672636 6.856057 42 H 7.645442 10.047808 9.608855 13.844535 10.576390 43 H 6.507185 8.757260 8.636526 13.551191 9.826320 44 H 3.371677 5.091259 4.961229 9.805742 6.068759 45 H 2.549377 3.862337 3.478069 8.048772 4.410365 46 H 2.756479 4.803325 4.174734 8.524738 5.056580 47 H 2.704797 4.535468 4.423322 9.433499 5.598533 48 H 3.435122 5.728340 5.399937 10.195369 6.506735 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973419 9.007122 8.960868 7.861608 6.659893 27 C 8.638501 9.534802 9.287751 8.077538 7.006625 28 C 10.024859 10.919649 10.648099 9.417678 8.373279 29 C 10.785958 11.781841 11.637545 10.461392 9.333797 30 C 10.268237 11.366966 11.386291 10.302757 9.082779 31 C 8.911418 10.036343 10.117489 9.084594 7.830150 32 H 7.767762 8.191990 7.916038 7.171526 6.691985 33 H 8.995983 9.946100 9.995645 9.097682 8.054865 34 H 5.045418 5.933045 5.779360 4.671338 3.485338 35 H 6.797188 8.063802 8.385251 7.525293 6.151669 36 H 2.940097 4.261136 5.278225 5.287671 4.288203 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189346 8.969396 8.590505 7.329253 6.361908 42 H 11.864830 12.848420 12.675015 11.479311 10.375023 43 H 11.000171 12.151761 12.254354 11.216328 9.962906 44 H 7.014318 8.168964 8.489943 7.729602 6.501225 45 H 5.329205 6.429436 6.741129 6.042299 4.859147 46 H 6.421047 7.399539 7.262006 6.094434 4.867345 47 H 6.813260 7.961411 8.092942 7.109207 5.798092 48 H 7.821610 8.914102 8.894066 7.769116 6.492665 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387717 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540041 5.452113 6.246940 7.041464 7.110340 33 H 3.005199 3.443734 3.813049 3.827488 3.426464 34 H 3.193453 3.610615 4.997684 5.877928 5.633163 35 H 2.759198 4.045885 5.007394 5.058983 4.098776 36 H 7.272052 8.294675 9.590877 10.017188 9.193741 37 H 8.274124 9.080824 10.453613 11.100102 10.457544 38 H 9.982511 10.553371 11.938926 12.772132 12.312990 39 H 8.089939 8.120075 9.405247 10.541954 10.525789 40 H 5.850219 6.084821 7.429899 8.437538 8.275421 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727344 3.960875 4.888627 4.939368 4.013477 45 H 3.452643 4.466922 5.684708 6.104940 5.407939 46 H 3.330325 3.687845 4.792086 5.498169 5.264227 47 H 4.011799 4.751968 5.685654 6.009998 5.441899 48 H 2.666239 3.208421 3.971882 4.291513 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410371 0.000000 33 H 2.984197 4.160382 0.000000 34 H 4.430066 4.909328 4.875703 0.000000 35 H 2.818657 7.099813 4.744380 3.494973 0.000000 36 H 7.823394 8.663103 8.502249 5.195316 5.216845 37 H 9.077601 8.229697 9.178540 5.573985 6.813082 38 H 10.968000 8.938139 10.786158 6.955104 8.937258 39 H 9.385618 7.226589 9.370328 4.968731 8.062646 40 H 7.080436 6.352848 7.471911 2.715925 5.603370 41 H 3.370851 5.078027 4.009128 3.171223 4.529681 42 H 3.392097 7.805702 4.589864 6.932836 6.068854 43 H 2.137197 7.919106 3.974488 6.554144 4.569026 44 H 2.784327 5.161054 2.708196 3.634634 2.580656 45 H 4.090870 4.597304 3.803144 2.545202 3.048406 46 H 4.263316 7.282318 6.129575 2.637100 3.063331 47 H 4.439144 8.512258 6.751772 3.889870 2.521344 48 H 3.086527 7.768245 5.615622 3.735131 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326097 0.000000 38 H 4.728565 2.464888 0.000000 39 H 6.301716 4.962036 4.304055 0.000000 40 H 4.754048 4.300012 4.961698 2.480046 0.000000 41 H 8.193643 8.743176 10.008951 7.269797 5.398192 42 H 11.085451 12.184660 13.843030 11.518031 9.459353 43 H 9.705015 11.105826 13.066812 11.491538 9.196112 44 H 5.978345 7.015978 8.970811 8.255471 6.074793 45 H 4.762109 5.419518 7.242090 6.628755 4.570140 46 H 5.819550 6.867198 8.431482 6.313975 3.971832 47 H 5.435332 7.015066 8.902822 7.514538 5.115520 48 H 6.733430 8.114331 9.911778 8.023835 5.638292 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448038 5.935272 4.493580 0.000000 45 H 4.541763 7.160238 6.059354 1.774411 0.000000 46 H 3.525916 6.463370 6.099650 4.760781 4.392734 47 H 4.919665 6.934748 6.023507 4.926469 4.839245 48 H 3.562681 5.197694 4.597260 4.425897 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333914 0.0738607 0.0661334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307958526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2764178648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000006 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2390 71. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000263 -0.000003327 -0.000002227 2 9 -0.000000552 -0.000001448 -0.000000937 3 9 0.000002437 0.000003168 0.000001611 4 8 0.000000640 0.000000930 0.000000417 5 7 -0.000002157 0.000000561 0.000001005 6 7 -0.000002455 0.000001566 0.000001695 7 7 -0.000002885 0.000002217 0.000002320 8 7 0.000000489 -0.000001003 -0.000000765 9 7 -0.000000223 0.000001636 0.000001253 10 6 -0.000002811 0.000002505 0.000002465 11 6 -0.000002498 0.000001574 0.000001640 12 6 -0.000001444 -0.000000339 0.000000113 13 6 0.000000201 -0.000000138 -0.000000059 14 6 0.000000998 -0.000001237 -0.000001149 15 6 0.000002551 -0.000001143 -0.000001416 16 6 0.000000281 -0.000001758 -0.000001342 17 6 -0.000000439 -0.000002861 -0.000001812 18 6 -0.000000233 -0.000001649 -0.000001172 19 6 -0.000000261 0.000001136 0.000000786 20 6 -0.000000176 -0.000000913 -0.000000609 21 6 -0.000000970 -0.000001434 -0.000000706 22 6 -0.000001026 -0.000000739 -0.000000284 23 6 -0.000000221 0.000000433 0.000000366 24 6 0.000000592 0.000000933 0.000000452 25 6 0.000000710 0.000000216 0.000000034 26 6 0.000000758 0.000000307 0.000000105 27 6 0.000001395 0.000001560 0.000000732 28 6 0.000001846 0.000001992 0.000000806 29 6 0.000001468 0.000001232 0.000000564 30 6 0.000000756 0.000000051 -0.000000209 31 6 0.000000509 -0.000000418 -0.000000505 32 1 -0.000003220 0.000003176 0.000003045 33 1 -0.000002278 0.000000941 0.000001236 34 1 0.000000559 0.000000514 0.000000192 35 1 0.000000462 -0.000002057 -0.000001512 36 1 -0.000000899 -0.000003565 -0.000002275 37 1 -0.000001664 -0.000002308 -0.000001219 38 1 -0.000001671 -0.000001147 -0.000000396 39 1 0.000001264 0.000001838 0.000000982 40 1 0.000001292 0.000000643 0.000000116 41 1 0.000001708 0.000002159 0.000001093 42 1 0.000001781 0.000001599 0.000000700 43 1 0.000000425 -0.000000565 -0.000000492 44 1 -0.000001884 -0.000001044 -0.000000212 45 1 -0.000001831 -0.000000741 -0.000000054 46 1 0.000002983 -0.000000320 -0.000000981 47 1 0.000003013 -0.000001927 -0.000002096 48 1 0.000002946 -0.000000807 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001508 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 0.000000045 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= -1.64D-11 DEPred=-1.43D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00264 0.00320 0.00359 0.00411 0.00837 Eigenvalues --- 0.01011 0.01203 0.01429 0.01618 0.01664 Eigenvalues --- 0.01807 0.01882 0.02033 0.02064 0.02120 Eigenvalues --- 0.02125 0.02146 0.02171 0.02182 0.02190 Eigenvalues --- 0.02193 0.02200 0.02216 0.02218 0.02223 Eigenvalues --- 0.02237 0.02242 0.02263 0.02296 0.02469 Eigenvalues --- 0.02498 0.02523 0.03119 0.03476 0.04202 Eigenvalues --- 0.04575 0.04876 0.05035 0.05449 0.05527 Eigenvalues --- 0.05647 0.05851 0.05892 0.06219 0.07079 Eigenvalues --- 0.07371 0.08295 0.08610 0.09355 0.12557 Eigenvalues --- 0.14688 0.15188 0.15628 0.15896 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16027 0.16057 0.16197 0.16436 0.18431 Eigenvalues --- 0.19098 0.19909 0.21443 0.21991 0.22147 Eigenvalues --- 0.22848 0.23024 0.23248 0.23513 0.23745 Eigenvalues --- 0.24042 0.24756 0.24908 0.24970 0.24999 Eigenvalues --- 0.25093 0.25354 0.25740 0.25909 0.26751 Eigenvalues --- 0.27242 0.27464 0.29208 0.30544 0.30584 Eigenvalues --- 0.30922 0.33127 0.33902 0.34431 0.34505 Eigenvalues --- 0.34590 0.34660 0.34730 0.35009 0.35296 Eigenvalues --- 0.35360 0.35391 0.35397 0.35434 0.35465 Eigenvalues --- 0.35656 0.35891 0.35931 0.36241 0.36931 Eigenvalues --- 0.40099 0.41072 0.41274 0.42330 0.42518 Eigenvalues --- 0.42962 0.43725 0.45383 0.45951 0.46493 Eigenvalues --- 0.46547 0.46887 0.47154 0.47279 0.47461 Eigenvalues --- 0.47724 0.47885 0.48543 0.50031 0.50735 Eigenvalues --- 0.51928 0.52758 0.54088 0.55802 0.59013 Eigenvalues --- 0.64108 0.67008 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.72124056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64161963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 -0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 -0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R18 2.93750 0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 -0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 -0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 -0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 -0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.263853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996031 7.975384 6.694663 2 9 0 -2.036656 10.788270 2.824815 3 9 0 2.442099 9.510212 0.036111 4 8 0 1.048094 8.396554 4.482559 5 7 0 1.087729 11.140181 5.107581 6 7 0 2.084950 10.850295 5.968435 7 7 0 2.744814 12.432056 4.489432 8 7 0 -0.526544 7.362005 6.472477 9 7 0 3.815078 4.284324 11.924571 10 6 0 3.051660 11.652177 5.558115 11 6 0 1.500518 12.074896 4.231081 12 6 0 -0.147772 10.400168 5.136147 13 6 0 -0.088379 9.166231 4.192635 14 6 0 -1.387536 8.313681 4.363318 15 6 0 -1.368856 7.090653 3.439339 16 6 0 -1.516091 7.867549 5.791406 17 6 0 -2.201056 7.295143 8.054647 18 6 0 -0.886211 7.038912 7.760699 19 6 0 3.019055 4.755515 11.219825 20 6 0 0.114873 6.460425 8.663597 21 6 0 -0.087483 6.430248 10.051251 22 6 0 0.859760 5.869575 10.893227 23 6 0 2.038452 5.333127 10.354616 24 6 0 2.256417 5.367072 8.970443 25 6 0 1.300033 5.926919 8.136885 26 6 0 0.049267 9.649099 2.757729 27 6 0 1.190362 9.339218 2.018296 28 6 0 1.331660 9.823192 0.725406 29 6 0 0.368002 10.619990 0.122750 30 6 0 -0.775742 10.936118 0.850172 31 6 0 -0.914293 10.450019 2.141069 32 1 0 4.012258 11.679215 6.054008 33 1 0 0.868776 12.458166 3.442392 34 1 0 0.877235 7.968551 5.343916 35 1 0 -2.246353 8.943780 4.116341 36 1 0 -2.738764 7.101300 8.972088 37 1 0 -0.984105 6.866207 10.480962 38 1 0 0.700719 5.851264 11.966540 39 1 0 3.170888 4.952734 8.558345 40 1 0 1.460650 5.949607 7.064368 41 1 0 1.965620 8.728229 2.463821 42 1 0 0.514325 10.982059 -0.889163 43 1 0 -1.561645 11.555042 0.430084 44 1 0 -0.969832 11.060779 4.857020 45 1 0 -0.293874 10.073090 6.167015 46 1 0 -0.484266 6.483148 3.642699 47 1 0 -2.260346 6.477192 3.593927 48 1 0 -1.340814 7.403444 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879390 0.000000 3 F 8.733000 5.428586 0.000000 4 O 4.628794 4.240767 4.791074 0.000000 5 N 5.404800 3.885439 5.496447 2.814199 0.000000 6 N 5.882932 5.183997 6.092278 3.050203 1.348908 7 N 7.594885 5.323104 5.334874 4.377692 2.190201 8 N 2.554206 5.227348 7.406379 2.740355 4.329368 9 N 9.347036 12.623378 13.058732 8.941487 10.045525 10 C 7.168341 5.840224 5.954168 3.971169 2.078977 11 C 6.564617 4.018033 5.006192 3.714584 1.346232 12 C 4.052300 3.010109 5.788767 2.423168 1.440450 13 C 4.016554 2.880577 4.878354 1.402865 2.473223 14 C 2.852520 2.985287 5.901061 2.439955 3.830140 15 C 3.745342 3.807357 5.653283 2.938593 5.021605 16 C 1.737160 4.195505 7.175586 2.927110 4.237643 17 C 1.715888 6.291272 9.526928 4.952766 5.855393 18 C 2.542588 6.304297 8.766655 4.041155 5.268385 19 C 8.186936 11.507846 12.166161 7.907756 9.047293 20 C 3.981146 7.579623 9.441965 4.701124 5.957500 21 C 4.702529 8.661005 10.779054 6.013836 6.928526 22 C 6.076964 9.883423 11.560061 6.893312 7.829748 23 C 6.761863 10.151994 11.139233 6.696748 7.883979 24 C 6.290523 9.251411 9.849994 5.547874 7.043886 25 C 4.973166 7.936265 8.931228 4.417767 6.033229 26 C 5.251154 2.377664 3.626588 2.354053 2.970443 27 C 6.422954 3.628205 2.350562 2.642244 3.577386 28 C 7.601009 4.084660 1.343934 4.028884 4.582295 29 C 7.842239 3.621030 2.353931 4.941066 5.063314 30 C 6.917638 2.347548 3.612534 4.792703 4.651849 31 C 5.585040 1.357063 4.071788 3.681068 3.644806 32 H 7.952668 6.914537 6.586734 4.693782 3.120762 33 H 6.753468 3.407563 4.771638 4.196522 2.134919 34 H 4.102043 4.773620 5.744416 0.976891 3.187381 35 H 2.854392 2.261450 6.241050 3.359607 4.113738 36 H 2.452932 7.202476 10.606408 6.014469 6.774143 37 H 4.428790 8.666431 11.305953 6.515569 7.171651 38 H 6.780157 10.744225 12.599819 7.912593 8.669933 39 H 7.116222 9.697698 9.691760 5.742663 7.384567 40 H 4.909426 7.322405 7.939619 3.580990 5.559690 41 H 6.563900 4.515783 2.594669 2.242134 3.684790 42 H 8.881278 4.509843 2.595915 5.985411 6.026171 43 H 7.356383 2.558967 4.512927 5.762754 5.391685 44 H 4.123357 2.311327 6.106284 3.363085 2.074281 45 H 3.461277 3.836544 6.737238 2.729294 2.042036 46 H 4.224952 4.648970 5.543844 2.591257 5.128840 47 H 3.521417 4.384856 6.631007 3.926753 5.936684 48 H 4.645128 3.482573 4.929556 3.326010 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386584 6.351351 0.000000 9 N 9.032213 11.082071 7.618867 0.000000 10 C 1.321327 1.358105 5.660845 9.767284 0.000000 11 C 2.204452 1.320068 5.598587 11.191068 2.084646 12 C 2.424946 3.593587 3.340611 9.959440 3.461495 13 C 3.273055 4.333669 2.940221 9.942476 4.231348 14 C 4.590095 5.835516 2.468916 10.023745 5.681510 15 C 5.697368 6.823164 3.159597 10.331884 6.696094 16 C 4.679274 6.378493 1.303317 8.881248 5.936512 17 C 5.946531 7.972470 2.304718 7.761135 7.266873 18 C 5.154284 7.278155 1.375960 6.857675 6.452939 19 C 8.099135 10.212868 6.473204 1.162902 8.923002 20 C 5.515075 7.746006 2.454642 5.390815 6.724806 21 C 6.397317 8.658952 3.724053 4.831594 7.570405 22 C 7.110713 9.360992 4.867465 3.508646 8.167394 23 C 7.048396 9.235481 5.076076 2.592518 7.997712 24 C 6.253574 8.380453 4.238451 3.511216 7.195758 25 C 5.436717 7.596585 2.857640 4.834267 6.518958 26 C 3.986917 4.243774 4.400194 11.269124 4.568243 27 C 4.322874 4.253056 5.166901 11.426959 4.620015 28 C 5.395530 4.792814 6.522208 12.738435 5.445977 29 C 6.096965 5.291572 7.192616 13.831341 6.149035 30 C 5.864089 5.279807 6.666836 13.710008 6.109540 31 C 4.878976 4.778321 5.333599 12.493985 5.371236 32 H 2.099750 2.149670 6.278068 9.443877 1.081383 33 H 3.231907 2.148604 6.090910 12.142477 3.144978 34 H 3.186384 4.913336 1.900564 8.093792 4.282885 35 H 5.081854 6.100739 3.318303 10.927943 6.122342 36 H 6.807724 8.864581 3.348125 7.720450 8.117555 37 H 6.756845 8.987878 4.064865 5.637578 7.964128 38 H 7.929922 10.168199 5.828656 3.486588 8.957980 39 H 6.532084 8.525130 4.881233 3.491881 7.341535 40 H 5.060391 7.092356 2.508813 5.651378 6.108962 41 H 4.098746 4.292852 4.913937 10.614829 4.393587 42 H 7.036396 6.000571 8.269337 14.830590 6.960928 43 H 6.668407 5.982730 7.427214 14.625174 6.898458 44 H 3.257489 3.976697 4.060434 10.897980 4.124765 45 H 2.510435 4.196741 2.738142 9.140172 3.749249 46 H 5.575113 6.821541 2.963414 9.586897 6.549080 47 H 6.606353 7.830323 3.474912 10.541303 7.671760 48 H 6.033689 6.810086 4.160844 11.277251 6.882439 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554459 0.000000 14 C 4.743953 2.547098 1.563261 0.000000 15 C 5.805415 3.914472 2.552470 1.532933 0.000000 16 C 5.407062 2.952257 2.506193 1.501664 2.481425 17 C 7.153136 4.730201 4.783253 3.914734 4.694193 18 C 6.596652 4.328003 4.230024 3.663135 4.348538 19 C 10.233368 8.882682 8.859568 8.893271 9.232691 20 C 7.286254 5.294663 5.229932 4.917742 5.467313 21 C 8.261851 6.318398 6.465987 6.131071 6.767233 22 C 9.126926 7.394956 7.527605 7.325551 7.875164 23 C 9.123514 7.595189 7.562149 7.517761 7.906940 24 C 8.247899 6.768605 6.539046 6.571643 6.834212 25 C 7.286502 5.577681 5.289417 5.211474 5.526679 26 C 3.187693 2.501959 1.520219 2.534890 3.003550 27 C 3.532217 3.554886 2.528410 3.632688 3.691206 28 C 4.169946 4.687884 3.803918 4.786133 4.703721 29 C 4.503081 5.044650 4.345765 5.136478 5.145159 30 C 4.231870 4.364764 3.844090 4.426474 4.673668 31 C 3.583252 3.092010 2.557180 3.118701 3.630079 32 H 3.128652 4.447953 5.157036 6.583543 7.539747 33 H 1.080752 2.852635 3.509394 4.807890 5.815256 34 H 4.299878 2.646993 1.921535 2.491963 3.072954 35 H 4.884271 2.750475 2.170751 1.093430 2.159263 36 H 8.073743 5.684208 5.842230 4.953427 5.699831 37 H 8.506751 6.461841 6.755405 6.299484 7.055698 38 H 9.960451 8.250257 8.487948 8.260344 8.861850 39 H 8.499444 7.238749 6.887365 7.047939 7.168277 40 H 6.748946 5.110045 4.581813 4.582213 4.738029 41 H 3.813097 3.795146 2.720213 3.876029 3.840836 42 H 5.327642 6.089443 5.430023 6.190790 6.117625 43 H 4.908633 5.047751 4.694009 5.099713 5.387351 44 H 2.742784 1.090917 2.192642 2.822192 4.234494 45 H 3.312841 1.091337 2.182383 2.746805 4.182193 46 H 5.962651 4.205551 2.767325 2.164726 1.092207 47 H 6.773799 4.714992 3.508108 2.174040 1.093154 48 H 5.768602 4.234669 2.813758 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371450 0.000000 19 C 7.727874 6.611931 5.694784 0.000000 20 C 3.590197 2.535962 1.466984 4.227919 0.000000 21 C 4.717312 3.033424 2.501013 3.717644 1.402656 22 C 5.972030 4.411165 3.772068 2.451602 2.423884 23 C 6.315136 5.206994 4.265180 1.429617 2.798303 24 C 5.530866 4.942186 3.759607 2.452618 2.424002 25 C 4.147031 3.759844 2.481474 3.719105 1.402377 26 C 3.850645 6.217910 5.719957 10.216353 6.712021 27 C 4.871043 7.219245 6.525240 10.441388 7.321486 28 C 6.131769 8.519912 7.884575 11.775461 8.706529 29 C 6.577189 8.976061 8.528508 12.828298 9.503269 30 C 5.863449 8.197114 7.934469 12.654250 9.048460 31 C 4.511793 6.824911 6.573940 11.415884 7.714882 32 H 6.720149 7.863073 6.959900 8.695386 7.016789 33 H 5.681480 7.573214 7.148151 11.155402 7.987630 34 H 2.436895 4.156611 3.132860 7.031166 3.725039 35 H 2.120708 4.269697 4.331265 9.783945 5.693854 36 H 3.492678 1.080926 2.214341 6.611165 2.940940 37 H 4.824689 2.748083 2.727497 4.585437 2.162228 38 H 6.863812 5.080157 4.649511 2.670755 3.409359 39 H 6.174129 5.882038 4.631246 2.673092 3.409317 40 H 3.762967 4.024824 2.679407 4.595901 2.151647 41 H 4.892434 7.118445 6.248492 9.672631 6.856050 42 H 7.645440 10.047804 9.608851 13.844533 10.576386 43 H 6.507185 8.757257 8.636525 13.551195 9.826320 44 H 3.371675 5.091242 4.961225 9.805756 6.068761 45 H 2.549374 3.862316 3.478063 8.048788 4.410367 46 H 2.756478 4.803331 4.174729 8.524717 5.056570 47 H 2.704796 4.535480 4.423321 9.433481 5.598526 48 H 3.435122 5.728347 5.399934 10.195354 6.506728 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417301 2.791873 2.411676 1.386693 0.000000 26 C 7.973404 9.007110 8.960868 7.861621 6.659906 27 C 8.638482 9.534785 9.287747 8.077547 7.006636 28 C 10.024841 10.919632 10.648095 9.417687 8.373288 29 C 10.785942 11.781827 11.637543 10.461403 9.333807 30 C 10.268224 11.366956 11.386292 10.302770 9.082791 31 C 8.911406 10.036334 10.117491 9.084608 7.830165 32 H 7.767721 8.191960 7.916058 7.171591 6.692043 33 H 8.995957 9.946082 9.995657 9.097720 8.054901 34 H 5.045400 5.933031 5.779359 4.671352 3.485354 35 H 6.797185 8.063800 8.385252 7.525297 6.151673 36 H 2.940101 4.261138 5.278220 5.287663 4.288195 37 H 1.085653 2.136136 3.391482 3.876862 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876700 3.410804 2.157243 1.085246 2.150991 40 H 3.398412 3.876550 3.397003 2.146093 1.084714 41 H 8.189325 8.969377 8.590498 7.329261 6.361917 42 H 11.864814 12.848405 12.675012 11.479320 10.375032 43 H 11.000160 12.151753 12.254356 11.216341 9.962918 44 H 7.014299 8.168953 8.489954 7.729633 6.501254 45 H 5.329182 6.429423 6.741141 6.042334 4.859183 46 H 6.421042 7.399529 7.261988 6.094409 4.867321 47 H 6.813264 7.961409 8.092926 7.109180 5.798065 48 H 7.821607 8.914095 8.894052 7.769098 6.492649 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540047 5.452124 6.246953 7.041476 7.110348 33 H 3.005197 3.443734 3.813052 3.827491 3.426467 34 H 3.193452 3.610613 4.997683 5.877927 5.633163 35 H 2.759198 4.045884 5.007394 5.058983 4.098776 36 H 7.272046 8.294669 9.590872 10.017183 9.193737 37 H 8.274097 9.080794 10.453584 11.100074 10.457520 38 H 9.982491 10.553347 11.938902 12.772111 12.312973 39 H 8.089964 8.120097 9.405267 10.541975 10.525811 40 H 5.850247 6.084847 7.429922 8.437560 8.275444 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384928 2.166175 1.084981 44 H 2.727347 3.960880 4.888633 4.939374 4.013483 45 H 3.452643 4.466923 5.684710 6.104943 5.407942 46 H 3.330327 3.687845 4.792085 5.498169 5.264229 47 H 4.011799 4.751967 5.685652 6.009997 5.441899 48 H 2.666240 3.208419 3.971880 4.291511 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410376 0.000000 33 H 2.984196 4.160383 0.000000 34 H 4.430066 4.909340 4.875706 0.000000 35 H 2.818659 7.099815 4.744380 3.494971 0.000000 36 H 7.823390 8.663071 8.502229 5.195306 5.216846 37 H 9.077577 8.229618 9.178488 5.573956 6.813075 38 H 10.967984 8.938083 10.786125 6.955085 8.937254 39 H 9.385642 7.226698 9.370390 4.968757 8.062652 40 H 7.080462 6.352948 7.471972 2.715964 5.603375 41 H 3.370850 5.078040 4.009126 3.171221 4.529680 42 H 3.392097 7.805715 4.589868 6.932835 6.068854 43 H 2.137197 7.919112 3.974491 6.554144 4.569026 44 H 2.784331 5.161053 2.708199 3.634638 2.580658 45 H 4.090872 4.597302 3.803145 2.545206 3.048406 46 H 4.263318 7.282324 6.129574 2.637091 3.063331 47 H 4.439145 8.512262 6.751771 3.889862 2.521343 48 H 3.086529 7.768251 5.615621 3.735124 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326112 0.000000 38 H 4.728570 2.464890 0.000000 39 H 6.301706 4.962036 4.304055 0.000000 40 H 4.754037 4.300011 4.961699 2.480048 0.000000 41 H 8.193636 8.743144 10.008924 7.269818 5.398219 42 H 11.085447 12.184632 13.843008 11.518050 9.459374 43 H 9.705012 11.105804 13.066797 11.491560 9.196134 44 H 5.978325 7.015936 8.970788 8.255518 6.074842 45 H 4.762085 5.419470 7.242065 6.628807 4.570198 46 H 5.819558 6.867198 8.431476 6.313944 3.971798 47 H 5.435348 7.015082 8.902827 7.514500 5.115478 48 H 6.733439 8.114331 9.911773 8.023813 5.638270 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525544 0.000000 44 H 4.448041 5.935279 4.493585 0.000000 45 H 4.541763 7.160241 6.059357 1.774411 0.000000 46 H 3.525916 6.463370 6.099651 4.760782 4.392733 47 H 4.919664 6.934747 6.023507 4.926469 4.839243 48 H 3.562679 5.197692 4.597261 4.425900 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738605 0.0661336 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3306749303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2762969463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000006 0.000011 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1390 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2196 1150. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000182 -0.000003296 -0.000002175 2 9 -0.000000073 -0.000001693 -0.000001125 3 9 0.000002703 0.000003088 0.000001412 4 8 0.000000881 0.000000765 0.000000298 5 7 -0.000002153 0.000001112 0.000001009 6 7 -0.000002238 0.000001466 0.000001640 7 7 -0.000002924 0.000002718 0.000002528 8 7 0.000000345 -0.000001088 -0.000000772 9 7 -0.000000333 0.000001724 0.000001121 10 6 -0.000002996 0.000002116 0.000002407 11 6 -0.000002342 0.000000984 0.000001517 12 6 -0.000001653 -0.000000715 0.000000063 13 6 0.000000470 0.000000352 -0.000000209 14 6 0.000000513 -0.000001882 -0.000001004 15 6 0.000002650 -0.000000811 -0.000001243 16 6 0.000000352 -0.000001516 -0.000001400 17 6 -0.000000672 -0.000002826 -0.000002092 18 6 0.000000008 -0.000001652 -0.000000870 19 6 -0.000000054 0.000001029 0.000001038 20 6 -0.000000031 -0.000000980 -0.000000652 21 6 -0.000001044 -0.000001391 -0.000000865 22 6 -0.000000929 -0.000000831 -0.000000292 23 6 -0.000000290 0.000000449 0.000000254 24 6 0.000000707 0.000000925 0.000000604 25 6 0.000000465 0.000000349 0.000000011 26 6 0.000000519 0.000000359 0.000000072 27 6 0.000001609 0.000001550 0.000000625 28 6 0.000001634 0.000001981 0.000001244 29 6 0.000001528 0.000001261 0.000000355 30 6 0.000000735 0.000000028 -0.000000051 31 6 -0.000000036 -0.000000221 -0.000000009 32 1 -0.000003203 0.000003225 0.000002998 33 1 -0.000002292 0.000000941 0.000001199 34 1 0.000000571 0.000000543 0.000000290 35 1 0.000000471 -0.000001888 -0.000001565 36 1 -0.000000951 -0.000003587 -0.000002268 37 1 -0.000001677 -0.000002368 -0.000001192 38 1 -0.000001709 -0.000001160 -0.000000349 39 1 0.000001273 0.000001862 0.000000947 40 1 0.000001365 0.000000640 0.000000128 41 1 0.000001670 0.000002141 0.000001061 42 1 0.000001755 0.000001628 0.000000659 43 1 0.000000442 -0.000000561 -0.000000545 44 1 -0.000001964 -0.000000989 -0.000000310 45 1 -0.000001842 -0.000000659 0.000000015 46 1 0.000002971 -0.000000330 -0.000001004 47 1 0.000003019 -0.000001944 -0.000002139 48 1 0.000002931 -0.000000848 -0.000001368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003587 RMS 0.000001514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000071 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= -1.36D-11 DEPred=-1.26D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00323 0.00351 0.00400 0.00845 Eigenvalues --- 0.01001 0.01199 0.01428 0.01641 0.01665 Eigenvalues --- 0.01810 0.01882 0.02037 0.02064 0.02120 Eigenvalues --- 0.02125 0.02145 0.02171 0.02185 0.02188 Eigenvalues --- 0.02190 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02233 0.02242 0.02256 0.02301 0.02464 Eigenvalues --- 0.02497 0.02526 0.03143 0.03476 0.04160 Eigenvalues --- 0.04586 0.04879 0.05035 0.05454 0.05528 Eigenvalues --- 0.05645 0.05873 0.05883 0.06217 0.07031 Eigenvalues --- 0.07368 0.08296 0.08640 0.09355 0.12583 Eigenvalues --- 0.14749 0.15262 0.15630 0.15894 0.15985 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16026 0.16060 0.16213 0.16456 0.18421 Eigenvalues --- 0.19084 0.19951 0.21429 0.22002 0.22183 Eigenvalues --- 0.22757 0.23001 0.23287 0.23514 0.23755 Eigenvalues --- 0.24124 0.24727 0.24905 0.24964 0.25002 Eigenvalues --- 0.25102 0.25367 0.25783 0.25929 0.26733 Eigenvalues --- 0.27354 0.27573 0.29239 0.30552 0.30657 Eigenvalues --- 0.30929 0.33117 0.33886 0.34428 0.34501 Eigenvalues --- 0.34615 0.34648 0.34725 0.35009 0.35296 Eigenvalues --- 0.35360 0.35390 0.35397 0.35433 0.35468 Eigenvalues --- 0.35658 0.35894 0.35933 0.36222 0.36953 Eigenvalues --- 0.40170 0.40946 0.41270 0.42331 0.42545 Eigenvalues --- 0.42973 0.43773 0.45383 0.45993 0.46489 Eigenvalues --- 0.46587 0.46897 0.47134 0.47276 0.47445 Eigenvalues --- 0.47692 0.47887 0.48524 0.49804 0.50712 Eigenvalues --- 0.52123 0.52766 0.54038 0.55839 0.59014 Eigenvalues --- 0.64111 0.67017 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.48571828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63377702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95414 0.00000 0.00000 0.00000 0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A3 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D103 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D104 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D105 -0.03106 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D106 3.09919 -0.00000 0.00000 -0.00000 -0.00000 3.09919 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D110 0.00108 -0.00000 0.00000 0.00000 0.00000 0.00108 D111 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D113 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D114 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D117 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D118 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D119 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D120 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D121 3.13144 0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.390154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996040 7.975368 6.694658 2 9 0 -2.036653 10.788277 2.824825 3 9 0 2.442088 9.510211 0.036103 4 8 0 1.048091 8.396543 4.482551 5 7 0 1.087744 11.140170 5.107577 6 7 0 2.084969 10.850271 5.968421 7 7 0 2.744834 12.432036 4.489422 8 7 0 -0.526546 7.362011 6.472481 9 7 0 3.815087 4.284359 11.924584 10 6 0 3.051682 11.652148 5.558099 11 6 0 1.500535 12.074885 4.231077 12 6 0 -0.147762 10.400164 5.136146 13 6 0 -0.088379 9.166228 4.192634 14 6 0 -1.387541 8.313684 4.363321 15 6 0 -1.368870 7.090659 3.439338 16 6 0 -1.516094 7.867551 5.791408 17 6 0 -2.201066 7.295124 8.054641 18 6 0 -0.886217 7.038907 7.760700 19 6 0 3.019061 4.755542 11.219836 20 6 0 0.114869 6.460425 8.663599 21 6 0 -0.087508 6.430210 10.051250 22 6 0 0.859738 5.869545 10.893228 23 6 0 2.038454 5.333143 10.354624 24 6 0 2.256439 5.367126 8.970455 25 6 0 1.300052 5.926964 8.136894 26 6 0 0.049264 9.649099 2.757728 27 6 0 1.190356 9.339215 2.018291 28 6 0 1.331653 9.823193 0.725402 29 6 0 0.367996 10.619998 0.122752 30 6 0 -0.775744 10.936127 0.850178 31 6 0 -0.914295 10.450025 2.141075 32 1 0 4.012284 11.679178 6.053984 33 1 0 0.868789 12.458162 3.442394 34 1 0 0.877236 7.968549 5.343913 35 1 0 -2.246355 8.943790 4.116348 36 1 0 -2.738778 7.101273 8.972078 37 1 0 -0.984150 6.866131 10.480958 38 1 0 0.700680 5.851205 11.966538 39 1 0 3.170928 4.952823 8.558361 40 1 0 1.460686 5.949679 7.064381 41 1 0 1.965612 8.728221 2.463812 42 1 0 0.514317 10.982069 -0.889160 43 1 0 -1.561646 11.555056 0.430094 44 1 0 -0.969818 11.060780 4.857022 45 1 0 -0.293862 10.073087 6.167016 46 1 0 -0.484282 6.483150 3.642693 47 1 0 -2.260362 6.477202 3.593928 48 1 0 -1.340832 7.403453 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879395 0.000000 3 F 8.733003 5.428587 0.000000 4 O 4.628801 4.240766 4.791074 0.000000 5 N 5.404821 3.885440 5.496441 2.814200 0.000000 6 N 5.882953 5.183996 6.092266 3.050198 1.348908 7 N 7.594906 5.323105 5.334864 4.377692 2.190201 8 N 2.554206 5.227344 7.406384 2.740358 4.329363 9 N 9.347038 12.623369 13.058738 8.941486 10.045504 10 C 7.168363 5.840224 5.954153 3.971164 2.078977 11 C 6.564637 4.018035 5.006185 3.714585 1.346232 12 C 4.052318 3.010108 5.788763 2.423169 1.440451 13 C 4.016562 2.880576 4.878354 1.402865 2.473223 14 C 2.852518 2.985285 5.901064 2.439956 3.830140 15 C 3.745330 3.807353 5.653286 2.938593 5.021604 16 C 1.737160 4.195503 7.175589 2.927111 4.237645 17 C 1.715887 6.291274 9.526933 4.952774 5.855411 18 C 2.542588 6.304296 8.766662 4.041161 5.268391 19 C 8.186938 11.507839 12.166168 7.907757 9.047275 20 C 3.981147 7.579620 9.441972 4.701129 5.957499 21 C 4.702529 8.661013 10.779074 6.013855 6.928553 22 C 6.076965 9.883428 11.560080 6.893328 7.829766 23 C 6.761865 10.151988 11.139241 6.696751 7.883966 24 C 6.290526 9.251395 9.849989 5.547861 7.043843 25 C 4.973169 7.936249 8.931222 4.417751 6.033188 26 C 5.251159 2.377663 3.626588 2.354053 2.970441 27 C 6.422959 3.628204 2.350562 2.642243 3.577381 28 C 7.601013 4.084660 1.343934 4.028884 4.582289 29 C 7.842242 3.621030 2.353932 4.941066 5.063309 30 C 6.917641 2.347548 3.612534 4.792703 4.651845 31 C 5.585044 1.357062 4.071789 3.681068 3.644803 32 H 7.952690 6.914537 6.586716 4.693776 3.120762 33 H 6.753486 3.407565 4.771635 4.196525 2.134919 34 H 4.102051 4.773618 5.744418 0.976890 3.187374 35 H 2.854392 2.261446 6.241052 3.359607 4.113737 36 H 2.452930 7.202479 10.606414 6.014478 6.774166 37 H 4.428789 8.666450 11.305983 6.515600 7.171707 38 H 6.780156 10.744235 12.599846 7.912616 8.669967 39 H 7.116225 9.697674 9.691743 5.742637 7.384500 40 H 4.909431 7.322380 7.939599 3.580953 5.559620 41 H 6.563905 4.515783 2.594669 2.242134 3.684786 42 H 8.881281 4.509843 2.595916 5.985410 6.026164 43 H 7.356386 2.558968 4.512927 5.762754 5.391682 44 H 4.123378 2.311325 6.106278 3.363085 2.074281 45 H 3.461300 3.836542 6.737236 2.729297 2.042036 46 H 4.224942 4.648966 5.543847 2.591255 5.128839 47 H 3.521399 4.384853 6.631011 3.926752 5.936684 48 H 4.645117 3.482569 4.929560 3.326010 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386576 6.351347 0.000000 9 N 9.032186 11.082045 7.618868 0.000000 10 C 1.321327 1.358105 5.660838 9.767254 0.000000 11 C 2.204452 1.320068 5.598583 11.191046 2.084646 12 C 2.424947 3.593587 3.340605 9.959424 3.461495 13 C 3.273051 4.333668 2.940220 9.942472 4.231344 14 C 4.590092 5.835516 2.468917 10.023747 5.681508 15 C 5.697363 6.823162 3.159604 10.331899 6.696089 16 C 4.679275 6.378495 1.303317 8.881249 5.936513 17 C 5.946553 7.972489 2.304717 7.761138 7.266894 18 C 5.154290 7.278161 1.375960 6.857676 6.452945 19 C 8.099112 10.212846 6.473205 1.162902 8.922977 20 C 5.515073 7.746006 2.454642 5.390816 6.724805 21 C 6.397350 8.658985 3.724056 4.831594 7.570441 22 C 7.110735 9.361015 4.867468 3.508646 8.167419 23 C 7.048378 9.235466 5.076077 2.592518 7.997694 24 C 6.253519 8.380403 4.238449 3.511217 7.195700 25 C 5.436665 7.596540 2.857638 4.834268 6.518906 26 C 3.986911 4.243772 4.400195 11.269121 4.568238 27 C 4.322864 4.253050 5.166904 11.426961 4.620004 28 C 5.395519 4.792806 6.522211 12.738438 5.445965 29 C 6.096956 5.291564 7.192618 13.831341 6.149024 30 C 5.864083 5.279802 6.666836 13.710004 6.109533 31 C 4.878972 4.778319 5.333598 12.493980 5.371231 32 H 2.099750 2.149669 6.278061 9.443844 1.081383 33 H 3.231907 2.148604 6.090907 12.142458 3.144978 34 H 3.186370 4.913329 1.900568 8.093791 4.282873 35 H 5.081851 6.100738 3.318303 10.927943 6.122340 36 H 6.807751 8.864606 3.348124 7.720456 8.117583 37 H 6.756911 8.987943 4.064872 5.637577 7.964197 38 H 7.929964 10.168243 5.828660 3.486588 8.958027 39 H 6.531998 8.525049 4.881229 3.491882 7.341441 40 H 5.060303 7.092278 2.508808 5.651378 6.108872 41 H 4.098736 4.292846 4.913941 10.614833 4.393576 42 H 7.036386 6.000562 8.269339 14.830591 6.960917 43 H 6.668402 5.982726 7.427213 14.625170 6.898453 44 H 3.257491 3.976697 4.060430 10.897964 4.124765 45 H 2.510437 4.196741 2.738135 9.140155 3.749251 46 H 5.575107 6.821539 2.963425 9.586917 6.549074 47 H 6.606350 7.830322 3.474921 10.541322 7.671757 48 H 6.033684 6.810085 4.160851 11.277267 6.882434 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743954 2.547098 1.563262 0.000000 15 C 5.805414 3.914471 2.552469 1.532933 0.000000 16 C 5.407064 2.952259 2.506195 1.501664 2.481425 17 C 7.153154 4.730216 4.783261 3.914733 4.694186 18 C 6.596658 4.328007 4.230028 3.663136 4.348540 19 C 10.233350 8.882669 8.859566 8.893274 9.232706 20 C 7.286253 5.294661 5.229934 4.917743 5.467319 21 C 8.261879 6.318419 6.466002 6.131076 6.767234 22 C 9.126945 7.394968 7.527616 7.325556 7.875169 23 C 9.123500 7.595179 7.562147 7.517764 7.906952 24 C 8.247856 6.768573 6.539031 6.571643 6.834230 25 C 7.286462 5.577649 5.289401 5.211473 5.526696 26 C 3.187692 2.501957 1.520218 2.534890 3.003549 27 C 3.532212 3.554883 2.528409 3.632689 3.691208 28 C 4.169939 4.687880 3.803917 4.786135 4.703723 29 C 4.503074 5.044646 4.345764 5.136479 5.145161 30 C 4.231866 4.364761 3.844090 4.426474 4.673668 31 C 3.583250 3.092008 2.557179 3.118700 3.630077 32 H 3.128651 4.447953 5.157032 6.583540 7.539741 33 H 1.080752 2.852635 3.509396 4.807892 5.815257 34 H 4.299872 2.646987 1.921534 2.491966 3.072961 35 H 4.884270 2.750474 2.170751 1.093431 2.159263 36 H 8.073765 5.684226 5.842238 4.953425 5.699822 37 H 8.506808 6.461884 6.755432 6.299493 7.055695 38 H 9.960488 8.250281 8.487967 8.260350 8.861852 39 H 8.499375 7.238701 6.887339 7.047936 7.168299 40 H 6.748878 5.109991 4.581782 4.582209 4.738054 41 H 3.813094 3.795144 2.720213 3.876031 3.840838 42 H 5.327635 6.089439 5.430023 6.190791 6.117627 43 H 4.908629 5.047749 4.694009 5.099713 5.387351 44 H 2.742783 1.090917 2.192641 2.822192 4.234492 45 H 3.312841 1.091337 2.182384 2.746807 4.182193 46 H 5.962650 4.205550 2.767324 2.164726 1.092207 47 H 6.773799 4.714992 3.508108 2.174040 1.093154 48 H 5.768601 4.234667 2.813757 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611934 5.694785 0.000000 20 C 3.590198 2.535963 1.466984 4.227920 0.000000 21 C 4.717315 3.033422 2.501013 3.717644 1.402656 22 C 5.972032 4.411164 3.772068 2.451602 2.423884 23 C 6.315137 5.206997 4.265181 1.429618 2.798304 24 C 5.530865 4.942191 3.759608 2.452619 2.424003 25 C 4.147030 3.759848 2.481474 3.719106 1.402376 26 C 3.850646 6.217915 5.719961 10.216352 6.712023 27 C 4.871045 7.219251 6.525246 10.441391 7.321491 28 C 6.131771 8.519917 7.884580 11.775464 8.706534 29 C 6.577190 8.976065 8.528512 12.828299 9.503273 30 C 5.863449 8.197118 7.934472 12.654248 9.048461 31 C 4.511793 6.824914 6.573941 11.415881 7.714882 32 H 6.720150 7.863097 6.959908 8.695358 7.016789 33 H 5.681483 7.573229 7.148156 11.155386 7.987630 34 H 2.436900 4.156620 3.132868 7.031166 3.725044 35 H 2.120708 4.269696 4.331265 9.783945 5.693854 36 H 3.492678 1.080926 2.214341 6.611171 2.940943 37 H 4.824695 2.748078 2.727498 4.585436 2.162228 38 H 6.863815 5.080154 4.649511 2.670756 3.409359 39 H 6.174127 5.882043 4.631246 2.673093 3.409317 40 H 3.762965 4.024831 2.679409 4.595900 2.151647 41 H 4.892436 7.118452 6.248499 9.672636 6.856057 42 H 7.645442 10.047808 9.608855 13.844535 10.576390 43 H 6.507185 8.757260 8.636526 13.551191 9.826320 44 H 3.371677 5.091258 4.961229 9.805742 6.068759 45 H 2.549377 3.862336 3.478069 8.048773 4.410365 46 H 2.756479 4.803326 4.174734 8.524737 5.056580 47 H 2.704797 4.535469 4.423322 9.433499 5.598533 48 H 3.435122 5.728340 5.399937 10.195369 6.506735 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973419 9.007122 8.960868 7.861609 6.659894 27 C 8.638500 9.534801 9.287751 8.077538 7.006625 28 C 10.024858 10.919648 10.648099 9.417678 8.373280 29 C 10.785958 11.781841 11.637545 10.461393 9.333798 30 C 10.268237 11.366966 11.386291 10.302758 9.082779 31 C 8.911418 10.036343 10.117489 9.084595 7.830151 32 H 7.767761 8.191988 7.916038 7.171528 6.691987 33 H 8.995982 9.946099 9.995645 9.097683 8.054866 34 H 5.045417 5.933045 5.779360 4.671339 3.485338 35 H 6.797188 8.063802 8.385251 7.525294 6.151670 36 H 2.940097 4.261137 5.278225 5.287671 4.288203 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189346 8.969395 8.590505 7.329253 6.361908 42 H 11.864830 12.848419 12.675015 11.479311 10.375024 43 H 11.000171 12.151761 12.254354 11.216328 9.962906 44 H 7.014318 8.168964 8.489943 7.729603 6.501226 45 H 5.329204 6.429436 6.741130 6.042300 4.859149 46 H 6.421047 7.399538 7.262006 6.094433 4.867344 47 H 6.813260 7.961411 8.092941 7.109206 5.798091 48 H 7.821610 8.914102 8.894065 7.769116 6.492664 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387717 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727880 2.397246 1.386328 32 H 5.540041 5.452112 6.246939 7.041464 7.110340 33 H 3.005200 3.443734 3.813049 3.827488 3.426465 34 H 3.193452 3.610614 4.997684 5.877928 5.633163 35 H 2.759198 4.045885 5.007394 5.058983 4.098776 36 H 7.272052 8.294675 9.590877 10.017187 9.193740 37 H 8.274124 9.080823 10.453612 11.100101 10.457543 38 H 9.982510 10.553370 11.938926 12.772131 12.312990 39 H 8.089940 8.120076 9.405248 10.541955 10.525789 40 H 5.850220 6.084822 7.429900 8.437539 8.275422 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727344 3.960875 4.888627 4.939368 4.013477 45 H 3.452643 4.466922 5.684708 6.104940 5.407939 46 H 3.330325 3.687845 4.792086 5.498170 5.264228 47 H 4.011799 4.751968 5.685654 6.009999 5.441899 48 H 2.666239 3.208421 3.971883 4.291514 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410371 0.000000 33 H 2.984197 4.160382 0.000000 34 H 4.430066 4.909328 4.875703 0.000000 35 H 2.818658 7.099813 4.744380 3.494973 0.000000 36 H 7.823393 8.663102 8.502247 5.195315 5.216844 37 H 9.077600 8.229694 9.178539 5.573985 6.813082 38 H 10.968000 8.938137 10.786157 6.955104 8.937258 39 H 9.385619 7.226593 9.370330 4.968732 8.062646 40 H 7.080437 6.352852 7.471913 2.715927 5.603370 41 H 3.370851 5.078026 4.009128 3.171222 4.529681 42 H 3.392097 7.805701 4.589864 6.932836 6.068855 43 H 2.137197 7.919106 3.974489 6.554144 4.569026 44 H 2.784327 5.161054 2.708196 3.634634 2.580657 45 H 4.090870 4.597304 3.803144 2.545202 3.048405 46 H 4.263316 7.282317 6.129575 2.637099 3.063331 47 H 4.439144 8.512257 6.751772 3.889870 2.521344 48 H 3.086527 7.768245 5.615622 3.735130 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326098 0.000000 38 H 4.728565 2.464888 0.000000 39 H 6.301716 4.962036 4.304055 0.000000 40 H 4.754048 4.300012 4.961698 2.480046 0.000000 41 H 8.193643 8.743175 10.008950 7.269797 5.398193 42 H 11.085451 12.184659 13.843029 11.518031 9.459354 43 H 9.705015 11.105826 13.066812 11.491539 9.196113 44 H 5.978344 7.015977 8.970811 8.255473 6.074795 45 H 4.762107 5.419516 7.242090 6.628757 4.570143 46 H 5.819551 6.867198 8.431482 6.313974 3.971831 47 H 5.435333 7.015067 8.902822 7.514536 5.115518 48 H 6.733430 8.114331 9.911778 8.023834 5.638291 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448038 5.935272 4.493580 0.000000 45 H 4.541763 7.160238 6.059354 1.774411 0.000000 46 H 3.525917 6.463371 6.099650 4.760781 4.392734 47 H 4.919666 6.934749 6.023508 4.926469 4.839245 48 H 3.562681 5.197695 4.597261 4.425897 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333914 0.0738607 0.0661334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307856519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2764076653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000006 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3593 3347. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2410 2063. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000267 -0.000003315 -0.000002257 2 9 -0.000000549 -0.000001456 -0.000000920 3 9 0.000002436 0.000003168 0.000001611 4 8 0.000000624 0.000000924 0.000000446 5 7 -0.000002158 0.000000568 0.000001024 6 7 -0.000002467 0.000001537 0.000001687 7 7 -0.000002898 0.000002223 0.000002318 8 7 0.000000449 -0.000000987 -0.000000798 9 7 -0.000000228 0.000001638 0.000001250 10 6 -0.000002824 0.000002526 0.000002455 11 6 -0.000002474 0.000001563 0.000001627 12 6 -0.000001443 -0.000000324 0.000000121 13 6 0.000000195 -0.000000162 -0.000000072 14 6 0.000001004 -0.000001201 -0.000001137 15 6 0.000002552 -0.000001147 -0.000001425 16 6 0.000000314 -0.000001773 -0.000001321 17 6 -0.000000460 -0.000002868 -0.000001785 18 6 -0.000000183 -0.000001638 -0.000001214 19 6 -0.000000288 0.000001154 0.000000758 20 6 -0.000000178 -0.000000918 -0.000000611 21 6 -0.000000964 -0.000001441 -0.000000677 22 6 -0.000000996 -0.000000757 -0.000000290 23 6 -0.000000214 0.000000429 0.000000369 24 6 0.000000581 0.000000937 0.000000479 25 6 0.000000739 0.000000202 0.000000032 26 6 0.000000755 0.000000320 0.000000093 27 6 0.000001369 0.000001564 0.000000747 28 6 0.000001864 0.000001984 0.000000798 29 6 0.000001458 0.000001237 0.000000562 30 6 0.000000747 0.000000052 -0.000000203 31 6 0.000000541 -0.000000438 -0.000000500 32 1 -0.000003226 0.000003174 0.000003045 33 1 -0.000002274 0.000000940 0.000001240 34 1 0.000000568 0.000000513 0.000000187 35 1 0.000000467 -0.000002064 -0.000001517 36 1 -0.000000913 -0.000003573 -0.000002249 37 1 -0.000001674 -0.000002300 -0.000001218 38 1 -0.000001673 -0.000001145 -0.000000403 39 1 0.000001256 0.000001843 0.000000985 40 1 0.000001286 0.000000648 0.000000117 41 1 0.000001707 0.000002164 0.000001087 42 1 0.000001785 0.000001599 0.000000695 43 1 0.000000425 -0.000000564 -0.000000492 44 1 -0.000001879 -0.000001044 -0.000000211 45 1 -0.000001831 -0.000000742 -0.000000061 46 1 0.000002978 -0.000000317 -0.000000982 47 1 0.000003018 -0.000001923 -0.000002095 48 1 0.000002947 -0.000000809 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001508 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 0.000000042 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 46 DE= 3.46D-11 DEPred=-1.39D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00319 0.00358 0.00412 0.00837 Eigenvalues --- 0.01010 0.01203 0.01428 0.01621 0.01664 Eigenvalues --- 0.01807 0.01883 0.02033 0.02064 0.02121 Eigenvalues --- 0.02125 0.02146 0.02171 0.02182 0.02190 Eigenvalues --- 0.02194 0.02200 0.02216 0.02218 0.02223 Eigenvalues --- 0.02238 0.02242 0.02263 0.02298 0.02474 Eigenvalues --- 0.02499 0.02523 0.03134 0.03503 0.04203 Eigenvalues --- 0.04579 0.04880 0.05037 0.05448 0.05527 Eigenvalues --- 0.05647 0.05857 0.05892 0.06225 0.07083 Eigenvalues --- 0.07374 0.08296 0.08602 0.09360 0.12564 Eigenvalues --- 0.14700 0.15181 0.15644 0.15896 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16026 0.16058 0.16201 0.16452 0.18413 Eigenvalues --- 0.19097 0.19910 0.21466 0.21993 0.22154 Eigenvalues --- 0.22845 0.23023 0.23260 0.23513 0.23748 Eigenvalues --- 0.24030 0.24760 0.24907 0.24969 0.24999 Eigenvalues --- 0.25106 0.25371 0.25745 0.25910 0.26759 Eigenvalues --- 0.27279 0.27548 0.29221 0.30538 0.30613 Eigenvalues --- 0.30928 0.33124 0.33892 0.34430 0.34502 Eigenvalues --- 0.34594 0.34654 0.34726 0.35010 0.35298 Eigenvalues --- 0.35360 0.35390 0.35398 0.35435 0.35466 Eigenvalues --- 0.35656 0.35890 0.35933 0.36234 0.36939 Eigenvalues --- 0.40122 0.41085 0.41273 0.42330 0.42562 Eigenvalues --- 0.42963 0.43750 0.45384 0.45948 0.46494 Eigenvalues --- 0.46550 0.46889 0.47152 0.47283 0.47478 Eigenvalues --- 0.47714 0.47888 0.48549 0.50051 0.50732 Eigenvalues --- 0.51947 0.52758 0.54094 0.55828 0.59007 Eigenvalues --- 0.64118 0.67150 1.26242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.40426799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64306056D-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 3.28276 -0.00000 0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 -0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 -0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 -0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R18 2.93750 0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 -0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 -0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04265 0.00000 0.00000 0.00000 0.00000 2.04266 R31 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 -0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 0.00000 0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 -0.00000 0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A16 1.90727 -0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 -0.00000 0.00000 -0.00000 -0.00000 1.86244 A18 1.93284 -0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A22 1.92993 -0.00000 0.00000 0.00000 0.00000 1.92993 A23 1.87128 -0.00000 0.00000 -0.00000 -0.00000 1.87128 A24 1.91228 -0.00000 0.00000 0.00000 0.00000 1.91228 A25 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A26 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A27 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A28 1.91453 -0.00000 0.00000 -0.00000 -0.00000 1.91453 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A31 1.91048 -0.00000 0.00000 -0.00000 -0.00000 1.91048 A32 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A33 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A34 1.93110 0.00000 0.00000 -0.00000 -0.00000 1.93110 A35 1.92768 -0.00000 0.00000 -0.00000 -0.00000 1.92768 A36 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89307 0.00000 0.00000 0.00000 0.00000 1.89307 A38 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A39 1.98143 0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A41 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A42 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24635 0.00000 0.00000 -0.00000 -0.00000 2.24635 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08340 -0.00000 0.00000 0.00000 0.00000 2.08340 A47 2.20931 -0.00000 0.00000 -0.00000 -0.00000 2.20931 A48 2.11640 0.00000 0.00000 0.00000 0.00000 2.11640 A49 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A50 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A51 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10732 A52 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A53 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A54 2.08960 -0.00000 0.00000 -0.00000 -0.00000 2.08960 A55 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A56 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A57 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A58 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A59 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A60 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A61 2.09069 -0.00000 0.00000 -0.00000 -0.00000 2.09069 A62 2.10254 0.00000 0.00000 0.00000 0.00000 2.10254 A63 2.10677 -0.00000 0.00000 -0.00000 -0.00000 2.10677 A64 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08121 A65 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A66 2.09898 -0.00000 0.00000 0.00000 0.00000 2.09898 A67 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A68 2.04640 -0.00000 0.00000 -0.00000 -0.00000 2.04640 A69 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A70 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A71 2.10267 -0.00000 0.00000 -0.00000 -0.00000 2.10267 A72 2.07231 -0.00000 0.00000 -0.00000 -0.00000 2.07231 A73 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13413 0.00000 0.00000 -0.00000 -0.00000 2.13413 A75 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12072 0.00000 0.00000 0.00000 0.00000 2.12072 A78 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A79 2.12051 0.00000 0.00000 0.00000 0.00000 2.12051 A80 2.08078 -0.00000 0.00000 -0.00000 -0.00000 2.08078 A81 2.08417 0.00000 0.00000 -0.00000 -0.00000 2.08417 A82 2.05378 -0.00000 0.00000 -0.00000 -0.00000 2.05378 A83 2.14518 0.00000 0.00000 0.00000 0.00000 2.14518 A84 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 A85 3.14356 0.00000 0.00000 0.00000 0.00000 3.14356 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D3 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D4 -3.10773 -0.00000 0.00000 0.00000 0.00000 -3.10773 D5 1.24368 -0.00000 0.00000 0.00001 0.00001 1.24369 D6 -0.87013 0.00000 0.00000 0.00001 0.00001 -0.87012 D7 -2.97545 0.00000 0.00000 0.00001 0.00001 -2.97544 D8 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D9 3.05715 -0.00000 0.00000 0.00000 0.00000 3.05716 D10 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D11 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D12 -3.04894 0.00000 0.00000 -0.00000 -0.00000 -3.04894 D13 0.09807 -0.00000 0.00000 -0.00000 -0.00000 0.09806 D14 -1.57456 -0.00000 0.00000 -0.00001 -0.00001 -1.57456 D15 2.56864 -0.00000 0.00000 -0.00001 -0.00001 2.56863 D16 0.51816 -0.00000 0.00000 -0.00001 -0.00001 0.51815 D17 1.45220 0.00000 0.00000 -0.00000 -0.00000 1.45220 D18 -0.68779 -0.00000 0.00000 -0.00000 -0.00000 -0.68779 D19 -2.73827 0.00000 0.00000 -0.00000 -0.00000 -2.73827 D20 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D21 3.12899 0.00000 0.00000 0.00000 0.00000 3.12899 D22 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D23 -3.13581 0.00000 0.00000 0.00000 0.00000 -3.13581 D24 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D25 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D26 -0.00805 -0.00000 0.00000 -0.00000 -0.00000 -0.00805 D27 3.13335 -0.00000 0.00000 -0.00001 -0.00001 3.13335 D28 0.01452 -0.00000 0.00000 -0.00000 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0.03027 -0.00000 0.00000 -0.00000 -0.00000 0.03027 D103 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D104 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D105 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03106 D106 3.09919 -0.00000 0.00000 0.00000 0.00000 3.09919 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D110 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D113 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D114 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D115 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D116 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D117 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D118 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D119 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D120 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D121 3.13145 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D122 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.227236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996031 7.975385 6.694663 2 9 0 -2.036656 10.788269 2.824815 3 9 0 2.442100 9.510213 0.036111 4 8 0 1.048094 8.396554 4.482559 5 7 0 1.087728 11.140182 5.107581 6 7 0 2.084949 10.850295 5.968435 7 7 0 2.744814 12.432056 4.489432 8 7 0 -0.526544 7.362005 6.472477 9 7 0 3.815077 4.284323 11.924571 10 6 0 3.051659 11.652178 5.558116 11 6 0 1.500518 12.074897 4.231081 12 6 0 -0.147772 10.400168 5.136146 13 6 0 -0.088379 9.166231 4.192635 14 6 0 -1.387536 8.313680 4.363318 15 6 0 -1.368855 7.090653 3.439339 16 6 0 -1.516091 7.867549 5.791406 17 6 0 -2.201056 7.295143 8.054647 18 6 0 -0.886211 7.038913 7.760699 19 6 0 3.019055 4.755514 11.219824 20 6 0 0.114873 6.460425 8.663597 21 6 0 -0.087483 6.430249 10.051251 22 6 0 0.859760 5.869576 10.893227 23 6 0 2.038452 5.333126 10.354615 24 6 0 2.256416 5.367070 8.970443 25 6 0 1.300033 5.926918 8.136884 26 6 0 0.049267 9.649099 2.757729 27 6 0 1.190362 9.339218 2.018296 28 6 0 1.331661 9.823192 0.725406 29 6 0 0.368002 10.619990 0.122750 30 6 0 -0.775742 10.936118 0.850172 31 6 0 -0.914293 10.450019 2.141069 32 1 0 4.012257 11.679216 6.054008 33 1 0 0.868775 12.458166 3.442391 34 1 0 0.877236 7.968551 5.343917 35 1 0 -2.246353 8.943780 4.116341 36 1 0 -2.738763 7.101301 8.972088 37 1 0 -0.984104 6.866209 10.480962 38 1 0 0.700720 5.851266 11.966540 39 1 0 3.170886 4.952731 8.558344 40 1 0 1.460648 5.949604 7.064368 41 1 0 1.965621 8.728230 2.463821 42 1 0 0.514325 10.982059 -0.889162 43 1 0 -1.561645 11.555041 0.430084 44 1 0 -0.969832 11.060778 4.857020 45 1 0 -0.293874 10.073090 6.167015 46 1 0 -0.484265 6.483148 3.642699 47 1 0 -2.260345 6.477192 3.593927 48 1 0 -1.340813 7.403443 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879389 0.000000 3 F 8.733000 5.428586 0.000000 4 O 4.628794 4.240766 4.791074 0.000000 5 N 5.404799 3.885439 5.496447 2.814199 0.000000 6 N 5.882931 5.183996 6.092278 3.050204 1.348908 7 N 7.594884 5.323104 5.334873 4.377692 2.190201 8 N 2.554206 5.227347 7.406379 2.740356 4.329369 9 N 9.347036 12.623377 13.058732 8.941486 10.045526 10 C 7.168340 5.840224 5.954168 3.971169 2.078977 11 C 6.564616 4.018033 5.006191 3.714584 1.346232 12 C 4.052299 3.010109 5.788767 2.423168 1.440450 13 C 4.016553 2.880577 4.878354 1.402865 2.473223 14 C 2.852520 2.985287 5.901061 2.439955 3.830140 15 C 3.745343 3.807357 5.653283 2.938593 5.021605 16 C 1.737160 4.195504 7.175586 2.927110 4.237642 17 C 1.715888 6.291271 9.526928 4.952766 5.855392 18 C 2.542588 6.304296 8.766655 4.041154 5.268385 19 C 8.186936 11.507846 12.166162 7.907756 9.047294 20 C 3.981146 7.579622 9.441965 4.701124 5.957501 21 C 4.702529 8.661004 10.779054 6.013836 6.928525 22 C 6.076965 9.883422 11.560061 6.893312 7.829748 23 C 6.761863 10.151994 11.139233 6.696748 7.883980 24 C 6.290523 9.251411 9.849995 5.547875 7.043887 25 C 4.973166 7.936265 8.931229 4.417767 6.033231 26 C 5.251153 2.377664 3.626588 2.354053 2.970443 27 C 6.422954 3.628205 2.350562 2.642244 3.577386 28 C 7.601009 4.084660 1.343934 4.028884 4.582295 29 C 7.842238 3.621030 2.353931 4.941066 5.063314 30 C 6.917637 2.347548 3.612534 4.792703 4.651849 31 C 5.585039 1.357063 4.071788 3.681068 3.644805 32 H 7.952667 6.914537 6.586734 4.693782 3.120762 33 H 6.753467 3.407562 4.771637 4.196522 2.134919 34 H 4.102043 4.773620 5.744417 0.976891 3.187382 35 H 2.854392 2.261449 6.241050 3.359607 4.113738 36 H 2.452932 7.202475 10.606408 6.014469 6.774143 37 H 4.428790 8.666430 11.305952 6.515568 7.171649 38 H 6.780157 10.744224 12.599819 7.912593 8.669932 39 H 7.116222 9.697699 9.691762 5.742664 7.384570 40 H 4.909426 7.322405 7.939621 3.580991 5.559692 41 H 6.563900 4.515783 2.594669 2.242135 3.684790 42 H 8.881278 4.509843 2.595915 5.985411 6.026170 43 H 7.356382 2.558967 4.512927 5.762754 5.391685 44 H 4.123356 2.311326 6.106283 3.363085 2.074281 45 H 3.461276 3.836544 6.737238 2.729294 2.042036 46 H 4.224952 4.648970 5.543845 2.591257 5.128840 47 H 3.521418 4.384856 6.631007 3.926753 5.936684 48 H 4.645129 3.482573 4.929556 3.326010 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386584 6.351352 0.000000 9 N 9.032214 11.082072 7.618867 0.000000 10 C 1.321327 1.358105 5.660846 9.767285 0.000000 11 C 2.204452 1.320068 5.598587 11.191069 2.084646 12 C 2.424946 3.593587 3.340611 9.959441 3.461495 13 C 3.273055 4.333669 2.940221 9.942476 4.231348 14 C 4.590095 5.835516 2.468916 10.023745 5.681510 15 C 5.697368 6.823164 3.159596 10.331883 6.696094 16 C 4.679274 6.378493 1.303317 8.881248 5.936512 17 C 5.946530 7.972469 2.304718 7.761135 7.266872 18 C 5.154284 7.278155 1.375960 6.857675 6.452938 19 C 8.099136 10.212869 6.473204 1.162902 8.923003 20 C 5.515075 7.746007 2.454642 5.390815 6.724806 21 C 6.397316 8.658951 3.724053 4.831594 7.570404 22 C 7.110712 9.360992 4.867465 3.508646 8.167394 23 C 7.048396 9.235482 5.076076 2.592518 7.997713 24 C 6.253576 8.380455 4.238451 3.511216 7.195760 25 C 5.436719 7.596587 2.857640 4.834267 6.518961 26 C 3.986917 4.243774 4.400194 11.269124 4.568243 27 C 4.322874 4.253056 5.166901 11.426959 4.620014 28 C 5.395530 4.792814 6.522208 12.738436 5.445977 29 C 6.096965 5.291572 7.192616 13.831341 6.149035 30 C 5.864089 5.279807 6.666836 13.710008 6.109540 31 C 4.878976 4.778320 5.333598 12.493985 5.371235 32 H 2.099750 2.149670 6.278069 9.443879 1.081383 33 H 3.231907 2.148604 6.090910 12.142478 3.144978 34 H 3.186384 4.913336 1.900564 8.093792 4.282885 35 H 5.081853 6.100739 3.318303 10.927943 6.122342 36 H 6.807723 8.864580 3.348125 7.720450 8.117554 37 H 6.756843 8.987876 4.064865 5.637578 7.964126 38 H 7.929921 10.168198 5.828656 3.486588 8.957979 39 H 6.532087 8.525133 4.881233 3.491881 7.341538 40 H 5.060395 7.092359 2.508813 5.651378 6.108965 41 H 4.098746 4.292851 4.913937 10.614829 4.393587 42 H 7.036396 6.000571 8.269337 14.830590 6.960928 43 H 6.668407 5.982729 7.427214 14.625174 6.898458 44 H 3.257489 3.976697 4.060435 10.897981 4.124765 45 H 2.510435 4.196741 2.738142 9.140173 3.749249 46 H 5.575113 6.821541 2.963413 9.586896 6.549080 47 H 6.606353 7.830323 3.474912 10.541303 7.671760 48 H 6.033689 6.810086 4.160844 11.277250 6.882439 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554459 0.000000 14 C 4.743953 2.547098 1.563261 0.000000 15 C 5.805415 3.914472 2.552470 1.532933 0.000000 16 C 5.407062 2.952257 2.506193 1.501664 2.481425 17 C 7.153136 4.730201 4.783253 3.914734 4.694193 18 C 6.596652 4.328003 4.230024 3.663135 4.348538 19 C 10.233369 8.882683 8.859568 8.893271 9.232691 20 C 7.286254 5.294664 5.229932 4.917742 5.467313 21 C 8.261851 6.318398 6.465986 6.131071 6.767233 22 C 9.126925 7.394956 7.527605 7.325551 7.875164 23 C 9.123514 7.595190 7.562149 7.517761 7.906939 24 C 8.247901 6.768606 6.539047 6.571643 6.834211 25 C 7.286504 5.577682 5.289417 5.211474 5.526679 26 C 3.187693 2.501959 1.520218 2.534890 3.003550 27 C 3.532216 3.554886 2.528410 3.632688 3.691206 28 C 4.169945 4.687884 3.803918 4.786133 4.703721 29 C 4.503080 5.044650 4.345765 5.136478 5.145159 30 C 4.231870 4.364764 3.844090 4.426474 4.673668 31 C 3.583251 3.092010 2.557180 3.118700 3.630079 32 H 3.128652 4.447953 5.157036 6.583543 7.539747 33 H 1.080752 2.852635 3.509393 4.807890 5.815255 34 H 4.299879 2.646993 1.921535 2.491963 3.072954 35 H 4.884271 2.750475 2.170751 1.093430 2.159263 36 H 8.073742 5.684207 5.842229 4.953427 5.699831 37 H 8.506750 6.461840 6.755404 6.299484 7.055698 38 H 9.960451 8.250256 8.487948 8.260344 8.861850 39 H 8.499446 7.238751 6.887366 7.047939 7.168276 40 H 6.748949 5.110046 4.581814 4.582213 4.738029 41 H 3.813097 3.795146 2.720213 3.876029 3.840836 42 H 5.327641 6.089443 5.430023 6.190789 6.117625 43 H 4.908632 5.047751 4.694009 5.099712 5.387351 44 H 2.742784 1.090917 2.192642 2.822192 4.234494 45 H 3.312841 1.091337 2.182383 2.746805 4.182193 46 H 5.962651 4.205551 2.767325 2.164726 1.092207 47 H 6.773799 4.714992 3.508108 2.174040 1.093154 48 H 5.768602 4.234668 2.813758 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371450 0.000000 19 C 7.727874 6.611930 5.694784 0.000000 20 C 3.590197 2.535962 1.466984 4.227919 0.000000 21 C 4.717312 3.033424 2.501013 3.717644 1.402656 22 C 5.972030 4.411165 3.772068 2.451602 2.423884 23 C 6.315136 5.206994 4.265180 1.429617 2.798303 24 C 5.530866 4.942186 3.759607 2.452618 2.424002 25 C 4.147031 3.759844 2.481474 3.719105 1.402377 26 C 3.850645 6.217910 5.719957 10.216353 6.712020 27 C 4.871043 7.219245 6.525241 10.441388 7.321486 28 C 6.131769 8.519912 7.884575 11.775461 8.706529 29 C 6.577188 8.976061 8.528508 12.828298 9.503269 30 C 5.863449 8.197114 7.934469 12.654250 9.048460 31 C 4.511792 6.824910 6.573939 11.415884 7.714882 32 H 6.720149 7.863073 6.959900 8.695387 7.016790 33 H 5.681480 7.573214 7.148151 11.155403 7.987631 34 H 2.436895 4.156611 3.132860 7.031166 3.725039 35 H 2.120708 4.269697 4.331265 9.783945 5.693854 36 H 3.492678 1.080926 2.214341 6.611165 2.940940 37 H 4.824689 2.748083 2.727497 4.585437 2.162228 38 H 6.863812 5.080157 4.649511 2.670755 3.409358 39 H 6.174129 5.882038 4.631246 2.673092 3.409317 40 H 3.762967 4.024824 2.679407 4.595901 2.151647 41 H 4.892434 7.118446 6.248492 9.672631 6.856050 42 H 7.645440 10.047804 9.608851 13.844533 10.576386 43 H 6.507185 8.757256 8.636524 13.551195 9.826320 44 H 3.371675 5.091241 4.961225 9.805756 6.068761 45 H 2.549373 3.862316 3.478063 8.048788 4.410367 46 H 2.756478 4.803331 4.174729 8.524717 5.056569 47 H 2.704797 4.535481 4.423321 9.433480 5.598526 48 H 3.435122 5.728347 5.399934 10.195353 6.506728 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417301 2.791873 2.411676 1.386693 0.000000 26 C 7.973404 9.007110 8.960868 7.861621 6.659907 27 C 8.638482 9.534785 9.287748 8.077548 7.006636 28 C 10.024841 10.919632 10.648095 9.417687 8.373289 29 C 10.785942 11.781827 11.637543 10.461403 9.333808 30 C 10.268224 11.366955 11.386292 10.302770 9.082792 31 C 8.911405 10.036334 10.117491 9.084608 7.830165 32 H 7.767720 8.191959 7.916059 7.171594 6.692046 33 H 8.995957 9.946082 9.995657 9.097721 8.054902 34 H 5.045400 5.933030 5.779359 4.671353 3.485354 35 H 6.797185 8.063800 8.385252 7.525297 6.151673 36 H 2.940101 4.261138 5.278220 5.287663 4.288195 37 H 1.085653 2.136136 3.391482 3.876862 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876700 3.410804 2.157243 1.085246 2.150991 40 H 3.398412 3.876550 3.397003 2.146093 1.084714 41 H 8.189325 8.969377 8.590499 7.329262 6.361918 42 H 11.864814 12.848405 12.675012 11.479320 10.375033 43 H 11.000160 12.151752 12.254356 11.216341 9.962919 44 H 7.014299 8.168953 8.489954 7.729634 6.501256 45 H 5.329182 6.429423 6.741142 6.042335 4.859184 46 H 6.421041 7.399529 7.261988 6.094409 4.867321 47 H 6.813265 7.961409 8.092926 7.109179 5.798065 48 H 7.821607 8.914095 8.894052 7.769098 6.492648 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540047 5.452124 6.246953 7.041476 7.110348 33 H 3.005197 3.443733 3.813051 3.827490 3.426466 34 H 3.193452 3.610614 4.997683 5.877928 5.633163 35 H 2.759198 4.045884 5.007393 5.058982 4.098776 36 H 7.272046 8.294669 9.590871 10.017183 9.193737 37 H 8.274096 9.080793 10.453583 11.100074 10.457519 38 H 9.982491 10.553347 11.938902 12.772110 12.312973 39 H 8.089964 8.120098 9.405269 10.541976 10.525812 40 H 5.850248 6.084848 7.429923 8.437561 8.275445 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384928 2.166175 1.084981 44 H 2.727347 3.960879 4.888632 4.939373 4.013483 45 H 3.452643 4.466923 5.684710 6.104943 5.407942 46 H 3.330327 3.687845 4.792086 5.498170 5.264229 47 H 4.011799 4.751967 5.685652 6.009997 5.441898 48 H 2.666240 3.208419 3.971880 4.291511 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410376 0.000000 33 H 2.984196 4.160383 0.000000 34 H 4.430066 4.909341 4.875706 0.000000 35 H 2.818659 7.099815 4.744380 3.494971 0.000000 36 H 7.823389 8.663070 8.502228 5.195306 5.216846 37 H 9.077576 8.229616 9.178487 5.573956 6.813074 38 H 10.967984 8.938082 10.786124 6.955084 8.937254 39 H 9.385643 7.226702 9.370392 4.968758 8.062652 40 H 7.080462 6.352951 7.471974 2.715966 5.603375 41 H 3.370850 5.078040 4.009126 3.171221 4.529681 42 H 3.392097 7.805714 4.589867 6.932835 6.068854 43 H 2.137197 7.919112 3.974490 6.554144 4.569026 44 H 2.784331 5.161053 2.708199 3.634638 2.580658 45 H 4.090872 4.597302 3.803145 2.545206 3.048406 46 H 4.263318 7.282325 6.129574 2.637091 3.063331 47 H 4.439145 8.512262 6.751770 3.889862 2.521343 48 H 3.086528 7.768252 5.615621 3.735123 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326113 0.000000 38 H 4.728570 2.464890 0.000000 39 H 6.301706 4.962036 4.304054 0.000000 40 H 4.754037 4.300011 4.961699 2.480048 0.000000 41 H 8.193636 8.743143 10.008924 7.269819 5.398221 42 H 11.085447 12.184631 13.843008 11.518051 9.459375 43 H 9.705011 11.105803 13.066796 11.491561 9.196135 44 H 5.978325 7.015935 8.970788 8.255519 6.074843 45 H 4.762084 5.419469 7.242065 6.628809 4.570200 46 H 5.819558 6.867198 8.431476 6.313943 3.971797 47 H 5.435349 7.015083 8.902828 7.514499 5.115477 48 H 6.733440 8.114331 9.911773 8.023813 5.638269 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525544 0.000000 44 H 4.448041 5.935279 4.493584 0.000000 45 H 4.541763 7.160241 6.059356 1.774411 0.000000 46 H 3.525916 6.463370 6.099651 4.760782 4.392733 47 H 4.919664 6.934747 6.023507 4.926469 4.839243 48 H 3.562679 5.197692 4.597261 4.425900 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738605 0.0661336 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3306991924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763212058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000006 0.000011 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3606 145. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2196 1150. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000171 -0.000003310 -0.000002168 2 9 -0.000000086 -0.000001679 -0.000001139 3 9 0.000002692 0.000003091 0.000001418 4 8 0.000000881 0.000000779 0.000000277 5 7 -0.000002135 0.000001084 0.000000996 6 7 -0.000002246 0.000001498 0.000001641 7 7 -0.000002916 0.000002705 0.000002510 8 7 0.000000376 -0.000001097 -0.000000741 9 7 -0.000000328 0.000001720 0.000001126 10 6 -0.000002981 0.000002099 0.000002428 11 6 -0.000002372 0.000001009 0.000001540 12 6 -0.000001648 -0.000000715 0.000000060 13 6 0.000000485 0.000000359 -0.000000192 14 6 0.000000512 -0.000001901 -0.000001002 15 6 0.000002648 -0.000000813 -0.000001238 16 6 0.000000312 -0.000001506 -0.000001408 17 6 -0.000000661 -0.000002819 -0.000002090 18 6 -0.000000015 -0.000001664 -0.000000863 19 6 -0.000000027 0.000001013 0.000001062 20 6 -0.000000033 -0.000000979 -0.000000647 21 6 -0.000001053 -0.000001385 -0.000000888 22 6 -0.000000965 -0.000000812 -0.000000285 23 6 -0.000000292 0.000000450 0.000000255 24 6 0.000000712 0.000000927 0.000000568 25 6 0.000000443 0.000000363 0.000000012 26 6 0.000000530 0.000000346 0.000000077 27 6 0.000001620 0.000001547 0.000000616 28 6 0.000001635 0.000001983 0.000001237 29 6 0.000001533 0.000001258 0.000000360 30 6 0.000000738 0.000000029 -0.000000058 31 6 -0.000000052 -0.000000210 -0.000000021 32 1 -0.000003197 0.000003226 0.000002997 33 1 -0.000002293 0.000000944 0.000001195 34 1 0.000000559 0.000000546 0.000000290 35 1 0.000000471 -0.000001888 -0.000001563 36 1 -0.000000939 -0.000003582 -0.000002287 37 1 -0.000001668 -0.000002373 -0.000001194 38 1 -0.000001708 -0.000001164 -0.000000341 39 1 0.000001284 0.000001857 0.000000947 40 1 0.000001368 0.000000639 0.000000129 41 1 0.000001672 0.000002138 0.000001067 42 1 0.000001754 0.000001626 0.000000663 43 1 0.000000443 -0.000000562 -0.000000545 44 1 -0.000001964 -0.000000990 -0.000000306 45 1 -0.000001841 -0.000000663 0.000000018 46 1 0.000002975 -0.000000331 -0.000001003 47 1 0.000003017 -0.000001946 -0.000002139 48 1 0.000002930 -0.000000847 -0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000071 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= -5.46D-12 DEPred=-1.23D-11 R= 4.45D-01 Trust test= 4.45D-01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00323 0.00351 0.00401 0.00845 Eigenvalues --- 0.01001 0.01200 0.01428 0.01642 0.01665 Eigenvalues --- 0.01810 0.01883 0.02038 0.02064 0.02120 Eigenvalues --- 0.02125 0.02144 0.02171 0.02185 0.02189 Eigenvalues --- 0.02190 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02234 0.02242 0.02257 0.02302 0.02469 Eigenvalues --- 0.02499 0.02525 0.03152 0.03502 0.04160 Eigenvalues --- 0.04589 0.04882 0.05032 0.05453 0.05527 Eigenvalues --- 0.05645 0.05867 0.05888 0.06222 0.07031 Eigenvalues --- 0.07371 0.08296 0.08640 0.09358 0.12586 Eigenvalues --- 0.14756 0.15262 0.15644 0.15894 0.15986 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16026 0.16060 0.16215 0.16469 0.18427 Eigenvalues --- 0.19082 0.19952 0.21447 0.22002 0.22187 Eigenvalues --- 0.22758 0.23001 0.23296 0.23515 0.23765 Eigenvalues --- 0.24136 0.24729 0.24904 0.24963 0.25002 Eigenvalues --- 0.25109 0.25382 0.25782 0.25926 0.26736 Eigenvalues --- 0.27403 0.27635 0.29245 0.30551 0.30683 Eigenvalues --- 0.30930 0.33114 0.33881 0.34428 0.34500 Eigenvalues --- 0.34616 0.34643 0.34723 0.35009 0.35295 Eigenvalues --- 0.35360 0.35390 0.35397 0.35434 0.35470 Eigenvalues --- 0.35657 0.35895 0.35933 0.36218 0.36958 Eigenvalues --- 0.40216 0.40948 0.41280 0.42332 0.42591 Eigenvalues --- 0.42974 0.43778 0.45384 0.45967 0.46490 Eigenvalues --- 0.46578 0.46906 0.47131 0.47278 0.47452 Eigenvalues --- 0.47686 0.47888 0.48530 0.49850 0.50709 Eigenvalues --- 0.52129 0.52767 0.54048 0.55861 0.59017 Eigenvalues --- 0.64131 0.67143 1.26273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-6.39782048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63608556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95414 0.00000 0.00000 0.00000 0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 -0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64872 0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A5 2.25571 0.00000 0.00000 0.00000 0.00000 2.25571 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A9 2.01258 0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A11 2.14980 -0.00000 0.00000 -0.00000 -0.00000 2.14980 A12 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A13 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A14 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A15 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A16 1.90727 0.00000 0.00000 -0.00000 -0.00000 1.90727 A17 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 0.00000 0.00000 -0.00000 -0.00000 1.93284 A19 1.91830 0.00000 0.00000 0.00000 0.00000 1.91830 A20 1.89895 -0.00000 0.00000 -0.00000 -0.00000 1.89895 A21 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A22 1.92993 0.00000 0.00000 -0.00000 -0.00000 1.92993 A23 1.87128 0.00000 0.00000 -0.00000 -0.00000 1.87128 A24 1.91228 0.00000 0.00000 -0.00000 -0.00000 1.91228 A25 1.90100 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A26 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A27 1.93818 -0.00000 0.00000 -0.00000 -0.00000 1.93818 A28 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A31 1.91048 0.00000 0.00000 0.00000 0.00000 1.91048 A32 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A33 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A34 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A35 1.92768 0.00000 0.00000 0.00000 0.00000 1.92768 A36 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A37 1.89307 -0.00000 0.00000 -0.00000 -0.00000 1.89307 A38 1.89331 -0.00000 0.00000 -0.00000 -0.00000 1.89331 A39 1.98143 -0.00000 0.00000 -0.00000 -0.00000 1.98143 A40 2.15193 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D121 3.13144 0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.453327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996040 7.975368 6.694658 2 9 0 -2.036654 10.788277 2.824824 3 9 0 2.442089 9.510211 0.036103 4 8 0 1.048091 8.396543 4.482551 5 7 0 1.087744 11.140170 5.107577 6 7 0 2.084969 10.850271 5.968421 7 7 0 2.744835 12.432036 4.489422 8 7 0 -0.526546 7.362011 6.472481 9 7 0 3.815087 4.284359 11.924584 10 6 0 3.051682 11.652148 5.558099 11 6 0 1.500535 12.074885 4.231077 12 6 0 -0.147762 10.400164 5.136146 13 6 0 -0.088379 9.166228 4.192634 14 6 0 -1.387541 8.313684 4.363321 15 6 0 -1.368870 7.090659 3.439338 16 6 0 -1.516094 7.867550 5.791408 17 6 0 -2.201066 7.295124 8.054641 18 6 0 -0.886217 7.038907 7.760700 19 6 0 3.019061 4.755542 11.219836 20 6 0 0.114869 6.460426 8.663599 21 6 0 -0.087508 6.430209 10.051250 22 6 0 0.859737 5.869545 10.893228 23 6 0 2.038454 5.333144 10.354624 24 6 0 2.256439 5.367126 8.970455 25 6 0 1.300053 5.926964 8.136894 26 6 0 0.049264 9.649099 2.757728 27 6 0 1.190356 9.339215 2.018291 28 6 0 1.331653 9.823193 0.725403 29 6 0 0.367996 10.619998 0.122752 30 6 0 -0.775744 10.936127 0.850178 31 6 0 -0.914295 10.450025 2.141074 32 1 0 4.012284 11.679177 6.053984 33 1 0 0.868789 12.458162 3.442394 34 1 0 0.877236 7.968549 5.343913 35 1 0 -2.246355 8.943790 4.116348 36 1 0 -2.738778 7.101273 8.972078 37 1 0 -0.984150 6.866131 10.480958 38 1 0 0.700679 5.851204 11.966538 39 1 0 3.170929 4.952824 8.558362 40 1 0 1.460686 5.949680 7.064381 41 1 0 1.965612 8.728221 2.463812 42 1 0 0.514318 10.982069 -0.889160 43 1 0 -1.561646 11.555056 0.430094 44 1 0 -0.969818 11.060780 4.857022 45 1 0 -0.293863 10.073087 6.167016 46 1 0 -0.484283 6.483150 3.642693 47 1 0 -2.260363 6.477202 3.593928 48 1 0 -1.340832 7.403453 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879395 0.000000 3 F 8.733003 5.428587 0.000000 4 O 4.628801 4.240766 4.791074 0.000000 5 N 5.404821 3.885440 5.496441 2.814199 0.000000 6 N 5.882953 5.183997 6.092265 3.050198 1.348908 7 N 7.594906 5.323106 5.334863 4.377692 2.190201 8 N 2.554206 5.227344 7.406384 2.740358 4.329363 9 N 9.347038 12.623369 13.058738 8.941486 10.045503 10 C 7.168362 5.840224 5.954153 3.971164 2.078977 11 C 6.564637 4.018035 5.006185 3.714585 1.346232 12 C 4.052318 3.010108 5.788763 2.423169 1.440451 13 C 4.016562 2.880576 4.878354 1.402865 2.473223 14 C 2.852518 2.985286 5.901064 2.439956 3.830140 15 C 3.745330 3.807353 5.653286 2.938593 5.021604 16 C 1.737160 4.195503 7.175589 2.927111 4.237645 17 C 1.715887 6.291275 9.526933 4.952774 5.855411 18 C 2.542588 6.304296 8.766662 4.041161 5.268391 19 C 8.186938 11.507839 12.166168 7.907757 9.047274 20 C 3.981147 7.579620 9.441972 4.701129 5.957499 21 C 4.702529 8.661013 10.779074 6.013856 6.928554 22 C 6.076965 9.883428 11.560080 6.893328 7.829766 23 C 6.761865 10.151988 11.139240 6.696751 7.883965 24 C 6.290526 9.251395 9.849988 5.547861 7.043843 25 C 4.973169 7.936250 8.931222 4.417751 6.033188 26 C 5.251159 2.377663 3.626588 2.354053 2.970441 27 C 6.422959 3.628204 2.350562 2.642243 3.577381 28 C 7.601013 4.084660 1.343934 4.028884 4.582289 29 C 7.842242 3.621030 2.353932 4.941066 5.063309 30 C 6.917641 2.347548 3.612534 4.792702 4.651845 31 C 5.585044 1.357062 4.071789 3.681068 3.644804 32 H 7.952690 6.914537 6.586715 4.693776 3.120762 33 H 6.753486 3.407566 4.771636 4.196526 2.134919 34 H 4.102051 4.773618 5.744418 0.976890 3.187374 35 H 2.854392 2.261446 6.241052 3.359607 4.113737 36 H 2.452930 7.202479 10.606414 6.014478 6.774166 37 H 4.428789 8.666451 11.305984 6.515600 7.171707 38 H 6.780156 10.744236 12.599846 7.912617 8.669967 39 H 7.116225 9.697674 9.691743 5.742636 7.384499 40 H 4.909431 7.322380 7.939599 3.580953 5.559619 41 H 6.563905 4.515783 2.594669 2.242134 3.684786 42 H 8.881281 4.509843 2.595916 5.985410 6.026164 43 H 7.356386 2.558968 4.512927 5.762754 5.391682 44 H 4.123378 2.311325 6.106278 3.363085 2.074281 45 H 3.461300 3.836543 6.737236 2.729297 2.042036 46 H 4.224942 4.648966 5.543847 2.591255 5.128839 47 H 3.521399 4.384853 6.631011 3.926752 5.936684 48 H 4.645117 3.482569 4.929561 3.326010 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386576 6.351347 0.000000 9 N 9.032186 11.082044 7.618868 0.000000 10 C 1.321327 1.358105 5.660838 9.767253 0.000000 11 C 2.204452 1.320068 5.598583 11.191045 2.084646 12 C 2.424947 3.593587 3.340605 9.959424 3.461495 13 C 3.273051 4.333668 2.940220 9.942472 4.231344 14 C 4.590092 5.835516 2.468917 10.023747 5.681508 15 C 5.697363 6.823162 3.159604 10.331899 6.696089 16 C 4.679274 6.378495 1.303317 8.881250 5.936513 17 C 5.946552 7.972489 2.304717 7.761138 7.266894 18 C 5.154290 7.278161 1.375960 6.857676 6.452945 19 C 8.099111 10.212846 6.473205 1.162902 8.922976 20 C 5.515072 7.746006 2.454642 5.390816 6.724804 21 C 6.397350 8.658985 3.724056 4.831594 7.570441 22 C 7.110735 9.361015 4.867468 3.508646 8.167419 23 C 7.048378 9.235466 5.076077 2.592518 7.997693 24 C 6.253518 8.380402 4.238449 3.511217 7.195699 25 C 5.436664 7.596539 2.857638 4.834268 6.518905 26 C 3.986911 4.243772 4.400195 11.269122 4.568238 27 C 4.322864 4.253050 5.166904 11.426961 4.620004 28 C 5.395519 4.792806 6.522211 12.738438 5.445964 29 C 6.096956 5.291564 7.192618 13.831341 6.149024 30 C 5.864083 5.279802 6.666836 13.710005 6.109533 31 C 4.878972 4.778319 5.333598 12.493981 5.371232 32 H 2.099750 2.149669 6.278061 9.443843 1.081383 33 H 3.231907 2.148604 6.090907 12.142458 3.144978 34 H 3.186370 4.913328 1.900568 8.093791 4.282872 35 H 5.081851 6.100739 3.318303 10.927943 6.122340 36 H 6.807751 8.864606 3.348124 7.720456 8.117582 37 H 6.756911 8.987943 4.064872 5.637577 7.964198 38 H 7.929964 10.168243 5.828660 3.486589 8.958027 39 H 6.531996 8.525047 4.881229 3.491882 7.341440 40 H 5.060302 7.092277 2.508808 5.651378 6.108871 41 H 4.098735 4.292846 4.913941 10.614833 4.393576 42 H 7.036386 6.000562 8.269340 14.830591 6.960917 43 H 6.668403 5.982726 7.427214 14.625170 6.898453 44 H 3.257491 3.976697 4.060430 10.897965 4.124765 45 H 2.510437 4.196741 2.738135 9.140155 3.749251 46 H 5.575107 6.821539 2.963425 9.586917 6.549074 47 H 6.606350 7.830322 3.474921 10.541323 7.671757 48 H 6.033684 6.810085 4.160852 11.277267 6.882434 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743954 2.547098 1.563262 0.000000 15 C 5.805415 3.914471 2.552469 1.532933 0.000000 16 C 5.407064 2.952259 2.506195 1.501664 2.481425 17 C 7.153154 4.730216 4.783261 3.914733 4.694186 18 C 6.596658 4.328007 4.230028 3.663136 4.348540 19 C 10.233350 8.882669 8.859566 8.893274 9.232706 20 C 7.286253 5.294661 5.229934 4.917743 5.467320 21 C 8.261879 6.318419 6.466002 6.131077 6.767235 22 C 9.126945 7.394968 7.527617 7.325556 7.875169 23 C 9.123500 7.595179 7.562147 7.517764 7.906952 24 C 8.247856 6.768573 6.539031 6.571643 6.834230 25 C 7.286462 5.577649 5.289401 5.211473 5.526696 26 C 3.187692 2.501957 1.520218 2.534890 3.003549 27 C 3.532213 3.554883 2.528409 3.632689 3.691208 28 C 4.169939 4.687880 3.803917 4.786135 4.703723 29 C 4.503074 5.044646 4.345764 5.136480 5.145161 30 C 4.231867 4.364761 3.844090 4.426475 4.673668 31 C 3.583251 3.092008 2.557180 3.118701 3.630078 32 H 3.128651 4.447953 5.157032 6.583540 7.539741 33 H 1.080752 2.852635 3.509396 4.807893 5.815257 34 H 4.299872 2.646987 1.921534 2.491966 3.072961 35 H 4.884270 2.750474 2.170751 1.093431 2.159263 36 H 8.073764 5.684225 5.842238 4.953425 5.699822 37 H 8.506808 6.461884 6.755433 6.299493 7.055695 38 H 9.960488 8.250281 8.487967 8.260350 8.861852 39 H 8.499374 7.238700 6.887339 7.047936 7.168300 40 H 6.748877 5.109991 4.581781 4.582209 4.738055 41 H 3.813094 3.795144 2.720212 3.876031 3.840838 42 H 5.327635 6.089439 5.430023 6.190791 6.117627 43 H 4.908630 5.047749 4.694009 5.099714 5.387351 44 H 2.742783 1.090917 2.192641 2.822192 4.234492 45 H 3.312841 1.091337 2.182384 2.746806 4.182193 46 H 5.962650 4.205550 2.767324 2.164726 1.092207 47 H 6.773799 4.714992 3.508108 2.174040 1.093154 48 H 5.768601 4.234667 2.813757 2.171552 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611934 5.694785 0.000000 20 C 3.590198 2.535963 1.466984 4.227920 0.000000 21 C 4.717315 3.033422 2.501013 3.717644 1.402656 22 C 5.972032 4.411164 3.772068 2.451602 2.423884 23 C 6.315137 5.206997 4.265181 1.429618 2.798304 24 C 5.530865 4.942191 3.759608 2.452619 2.424003 25 C 4.147030 3.759848 2.481474 3.719106 1.402376 26 C 3.850646 6.217915 5.719961 10.216352 6.712023 27 C 4.871045 7.219251 6.525246 10.441391 7.321491 28 C 6.131771 8.519917 7.884580 11.775464 8.706534 29 C 6.577190 8.976065 8.528512 12.828299 9.503273 30 C 5.863449 8.197118 7.934472 12.654248 9.048461 31 C 4.511793 6.824914 6.573942 11.415881 7.714883 32 H 6.720149 7.863096 6.959907 8.695358 7.016788 33 H 5.681483 7.573229 7.148156 11.155386 7.987630 34 H 2.436900 4.156620 3.132868 7.031166 3.725044 35 H 2.120708 4.269696 4.331265 9.783945 5.693854 36 H 3.492678 1.080926 2.214341 6.611171 2.940943 37 H 4.824695 2.748078 2.727498 4.585436 2.162228 38 H 6.863815 5.080154 4.649511 2.670756 3.409359 39 H 6.174127 5.882044 4.631246 2.673093 3.409317 40 H 3.762965 4.024831 2.679409 4.595900 2.151647 41 H 4.892436 7.118452 6.248499 9.672636 6.856057 42 H 7.645442 10.047808 9.608855 13.844535 10.576390 43 H 6.507186 8.757260 8.636527 13.551192 9.826320 44 H 3.371677 5.091258 4.961229 9.805742 6.068759 45 H 2.549377 3.862336 3.478069 8.048773 4.410365 46 H 2.756479 4.803326 4.174734 8.524737 5.056580 47 H 2.704797 4.535469 4.423322 9.433499 5.598533 48 H 3.435122 5.728340 5.399937 10.195369 6.506735 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973419 9.007122 8.960868 7.861609 6.659894 27 C 8.638500 9.534801 9.287751 8.077538 7.006625 28 C 10.024859 10.919648 10.648099 9.417678 8.373279 29 C 10.785958 11.781841 11.637545 10.461393 9.333797 30 C 10.268237 11.366966 11.386291 10.302758 9.082779 31 C 8.911418 10.036343 10.117489 9.084595 7.830151 32 H 7.767760 8.191988 7.916038 7.171526 6.691986 33 H 8.995982 9.946099 9.995645 9.097683 8.054866 34 H 5.045418 5.933045 5.779360 4.671339 3.485338 35 H 6.797188 8.063802 8.385251 7.525294 6.151669 36 H 2.940097 4.261137 5.278225 5.287671 4.288203 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189346 8.969395 8.590504 7.329253 6.361908 42 H 11.864830 12.848420 12.675015 11.479311 10.375024 43 H 11.000172 12.151762 12.254354 11.216328 9.962906 44 H 7.014318 8.168964 8.489943 7.729603 6.501226 45 H 5.329204 6.429436 6.741130 6.042300 4.859148 46 H 6.421047 7.399538 7.262006 6.094434 4.867345 47 H 6.813260 7.961410 8.092941 7.109206 5.798091 48 H 7.821610 8.914102 8.894066 7.769116 6.492664 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387717 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727880 2.397246 1.386328 32 H 5.540041 5.452112 6.246939 7.041464 7.110340 33 H 3.005200 3.443735 3.813050 3.827489 3.426465 34 H 3.193452 3.610614 4.997684 5.877928 5.633163 35 H 2.759198 4.045885 5.007395 5.058984 4.098777 36 H 7.272052 8.294675 9.590877 10.017188 9.193741 37 H 8.274124 9.080823 10.453613 11.100101 10.457544 38 H 9.982511 10.553370 11.938926 12.772131 12.312990 39 H 8.089940 8.120075 9.405247 10.541954 10.525789 40 H 5.850220 6.084822 7.429899 8.437539 8.275421 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727344 3.960875 4.888627 4.939368 4.013478 45 H 3.452643 4.466922 5.684708 6.104940 5.407939 46 H 3.330325 3.687845 4.792087 5.498170 5.264228 47 H 4.011799 4.751969 5.685655 6.009999 5.441899 48 H 2.666240 3.208421 3.971883 4.291514 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410371 0.000000 33 H 2.984198 4.160382 0.000000 34 H 4.430066 4.909327 4.875703 0.000000 35 H 2.818658 7.099813 4.744381 3.494973 0.000000 36 H 7.823394 8.663101 8.502247 5.195316 5.216844 37 H 9.077601 8.229695 9.178539 5.573985 6.813082 38 H 10.968000 8.938137 10.786157 6.955104 8.937258 39 H 9.385619 7.226591 9.370329 4.968732 8.062646 40 H 7.080437 6.352850 7.471913 2.715926 5.603370 41 H 3.370851 5.078026 4.009128 3.171222 4.529681 42 H 3.392097 7.805701 4.589865 6.932836 6.068855 43 H 2.137197 7.919106 3.974489 6.554144 4.569027 44 H 2.784327 5.161054 2.708196 3.634634 2.580657 45 H 4.090870 4.597304 3.803144 2.545202 3.048405 46 H 4.263316 7.282317 6.129575 2.637099 3.063331 47 H 4.439144 8.512257 6.751773 3.889870 2.521344 48 H 3.086527 7.768245 5.615623 3.735130 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326097 0.000000 38 H 4.728565 2.464888 0.000000 39 H 6.301716 4.962036 4.304055 0.000000 40 H 4.754048 4.300012 4.961698 2.480046 0.000000 41 H 8.193642 8.743175 10.008950 7.269797 5.398192 42 H 11.085451 12.184659 13.843029 11.518031 9.459353 43 H 9.705015 11.105827 13.066812 11.491539 9.196113 44 H 5.978344 7.015978 8.970811 8.255472 6.074795 45 H 4.762107 5.419517 7.242090 6.628756 4.570142 46 H 5.819551 6.867198 8.431482 6.313974 3.971831 47 H 5.435333 7.015067 8.902822 7.514536 5.115518 48 H 6.733430 8.114331 9.911778 8.023835 5.638292 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448038 5.935272 4.493580 0.000000 45 H 4.541763 7.160238 6.059354 1.774411 0.000000 46 H 3.525917 6.463371 6.099650 4.760781 4.392734 47 H 4.919666 6.934750 6.023508 4.926469 4.839245 48 H 3.562682 5.197695 4.597261 4.425897 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333914 0.0738607 0.0661334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307704394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763924548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000006 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2248 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2417 613. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000296 -0.000003279 -0.000002296 2 9 -0.000000523 -0.000001474 -0.000000919 3 9 0.000002452 0.000003165 0.000001600 4 8 0.000000630 0.000000922 0.000000473 5 7 -0.000002227 0.000000599 0.000000998 6 7 -0.000002420 0.000001490 0.000001739 7 7 -0.000002960 0.000002176 0.000002378 8 7 0.000000373 -0.000000982 -0.000000800 9 7 -0.000000272 0.000001669 0.000001208 10 6 -0.000002820 0.000002599 0.000002381 11 6 -0.000002363 0.000001585 0.000001593 12 6 -0.000001448 -0.000000346 0.000000112 13 6 0.000000182 -0.000000181 -0.000000104 14 6 0.000000982 -0.000001183 -0.000001113 15 6 0.000002541 -0.000001143 -0.000001428 16 6 0.000000387 -0.000001806 -0.000001298 17 6 -0.000000477 -0.000002883 -0.000001748 18 6 -0.000000064 -0.000001630 -0.000001292 19 6 -0.000000025 0.000000995 0.000000997 20 6 -0.000000180 -0.000000922 -0.000000614 21 6 -0.000000999 -0.000001411 -0.000000753 22 6 -0.000001140 -0.000000689 -0.000000220 23 6 -0.000000282 0.000000466 0.000000282 24 6 0.000000584 0.000000949 0.000000295 25 6 0.000000673 0.000000231 0.000000016 26 6 0.000000739 0.000000347 0.000000072 27 6 0.000001351 0.000001570 0.000000758 28 6 0.000001872 0.000001972 0.000000818 29 6 0.000001449 0.000001247 0.000000549 30 6 0.000000729 0.000000049 -0.000000178 31 6 0.000000549 -0.000000448 -0.000000474 32 1 -0.000003248 0.000003168 0.000003048 33 1 -0.000002277 0.000000927 0.000001246 34 1 0.000000576 0.000000504 0.000000187 35 1 0.000000474 -0.000002065 -0.000001523 36 1 -0.000000931 -0.000003577 -0.000002217 37 1 -0.000001667 -0.000002286 -0.000001204 38 1 -0.000001652 -0.000001142 -0.000000345 39 1 0.000001288 0.000001807 0.000000994 40 1 0.000001285 0.000000632 0.000000138 41 1 0.000001708 0.000002169 0.000001084 42 1 0.000001788 0.000001601 0.000000683 43 1 0.000000425 -0.000000566 -0.000000494 44 1 -0.000001890 -0.000001034 -0.000000215 45 1 -0.000001832 -0.000000745 -0.000000041 46 1 0.000002978 -0.000000318 -0.000000984 47 1 0.000003030 -0.000001916 -0.000002098 48 1 0.000002948 -0.000000813 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003577 RMS 0.000001507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000057 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= 1.36D-11 DEPred=-1.45D-11 R=-9.39D-01 Trust test=-9.39D-01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00265 0.00306 0.00345 0.00418 0.00836 Eigenvalues --- 0.01018 0.01207 0.01429 0.01618 0.01664 Eigenvalues --- 0.01807 0.01883 0.02033 0.02064 0.02120 Eigenvalues --- 0.02125 0.02148 0.02171 0.02179 0.02190 Eigenvalues --- 0.02194 0.02200 0.02216 0.02218 0.02224 Eigenvalues --- 0.02239 0.02242 0.02273 0.02300 0.02481 Eigenvalues --- 0.02503 0.02522 0.03146 0.03526 0.04227 Eigenvalues --- 0.04582 0.04890 0.05051 0.05443 0.05531 Eigenvalues --- 0.05651 0.05871 0.05917 0.06230 0.07128 Eigenvalues --- 0.07381 0.08295 0.08550 0.09370 0.12571 Eigenvalues --- 0.14638 0.15152 0.15662 0.15897 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16027 0.16060 0.16200 0.16466 0.18396 Eigenvalues --- 0.19106 0.19896 0.21521 0.21990 0.22158 Eigenvalues --- 0.22858 0.23032 0.23272 0.23513 0.23708 Eigenvalues --- 0.23981 0.24749 0.24908 0.24968 0.24998 Eigenvalues --- 0.25114 0.25392 0.25760 0.25915 0.26786 Eigenvalues --- 0.27266 0.27628 0.29228 0.30538 0.30638 Eigenvalues --- 0.30936 0.33098 0.33908 0.34428 0.34501 Eigenvalues --- 0.34591 0.34655 0.34726 0.35012 0.35296 Eigenvalues --- 0.35360 0.35391 0.35400 0.35434 0.35468 Eigenvalues --- 0.35656 0.35887 0.35933 0.36241 0.36960 Eigenvalues --- 0.40220 0.40942 0.41314 0.42331 0.42603 Eigenvalues --- 0.42962 0.43794 0.45387 0.45824 0.46497 Eigenvalues --- 0.46578 0.46896 0.47160 0.47278 0.47503 Eigenvalues --- 0.47733 0.47900 0.48569 0.50088 0.50730 Eigenvalues --- 0.51971 0.52765 0.54102 0.55848 0.58989 Eigenvalues --- 0.64110 0.67276 1.26282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-7.18647594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65411308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 -0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 -0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 -0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 -0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 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0.00000 2.65011 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64872 0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 -0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 0.00000 0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 -0.00000 0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A16 1.90727 -0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 -0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A20 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 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0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D121 3.13145 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D122 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.302527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996024 7.975398 6.694666 2 9 0 -2.036656 10.788264 2.824812 3 9 0 2.442106 9.510215 0.036115 4 8 0 1.048098 8.396560 4.482566 5 7 0 1.087718 11.140190 5.107583 6 7 0 2.084936 10.850314 5.968442 7 7 0 2.744797 12.432074 4.489437 8 7 0 -0.526541 7.362000 6.472474 9 7 0 3.815069 4.284296 11.924564 10 6 0 3.051643 11.652202 5.558125 11 6 0 1.500505 12.074905 4.231082 12 6 0 -0.147779 10.400170 5.136147 13 6 0 -0.088377 9.166232 4.192637 14 6 0 -1.387532 8.313678 4.363316 15 6 0 -1.368844 7.090648 3.439338 16 6 0 -1.516088 7.867547 5.791404 17 6 0 -2.201048 7.295157 8.054651 18 6 0 -0.886207 7.038916 7.760698 19 6 0 3.019050 4.755494 11.219818 20 6 0 0.114876 6.460425 8.663595 21 6 0 -0.087465 6.430277 10.051252 22 6 0 0.859775 5.869598 10.893227 23 6 0 2.038449 5.333113 10.354611 24 6 0 2.256399 5.367029 8.970435 25 6 0 1.300018 5.926884 8.136878 26 6 0 0.049271 9.649100 2.757730 27 6 0 1.190367 9.339220 2.018299 28 6 0 1.331666 9.823192 0.725408 29 6 0 0.368005 10.619986 0.122749 30 6 0 -0.775741 10.936111 0.850169 31 6 0 -0.914291 10.450015 2.141067 32 1 0 4.012238 11.679249 6.054023 33 1 0 0.868762 12.458167 3.442388 34 1 0 0.877236 7.968551 5.343918 35 1 0 -2.246351 8.943773 4.116335 36 1 0 -2.738753 7.101321 8.972095 37 1 0 -0.984071 6.866266 10.480965 38 1 0 0.700748 5.851311 11.966542 39 1 0 3.170856 4.952663 8.558333 40 1 0 1.460621 5.949550 7.064359 41 1 0 1.965627 8.728236 2.463826 42 1 0 0.514329 10.982053 -0.889164 43 1 0 -1.561645 11.555032 0.430080 44 1 0 -0.969842 11.060775 4.857020 45 1 0 -0.293880 10.073090 6.167015 46 1 0 -0.484254 6.483146 3.642704 47 1 0 -2.260333 6.477186 3.593925 48 1 0 -1.340799 7.403437 2.392296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879382 0.000000 3 F 8.732997 5.428586 0.000000 4 O 4.628789 4.240766 4.791076 0.000000 5 N 5.404784 3.885435 5.496451 2.814200 0.000000 6 N 5.882916 5.183993 6.092285 3.050208 1.348908 7 N 7.594868 5.323098 5.334882 4.377694 2.190201 8 N 2.554207 5.227348 7.406376 2.740354 4.329374 9 N 9.347035 12.623381 13.058732 8.941487 10.045544 10 C 7.168325 5.840220 5.954178 3.971174 2.078977 11 C 6.564600 4.018027 5.006195 3.714584 1.346232 12 C 4.052284 3.010106 5.788769 2.423168 1.440450 13 C 4.016547 2.880576 4.878355 1.402864 2.473224 14 C 2.852521 2.985286 5.901059 2.439955 3.830139 15 C 3.745352 3.807359 5.653280 2.938594 5.021606 16 C 1.737160 4.195503 7.175584 2.927108 4.237641 17 C 1.715888 6.291266 9.526924 4.952760 5.855379 18 C 2.542588 6.304293 8.766651 4.041149 5.268381 19 C 8.186935 11.507849 12.166160 7.907755 9.047309 20 C 3.981146 7.579622 9.441961 4.701120 5.957503 21 C 4.702530 8.660995 10.779041 6.013821 6.928506 22 C 6.076964 9.883416 11.560049 6.893300 7.829736 23 C 6.761862 10.151995 11.139231 6.696747 7.883992 24 C 6.290521 9.251420 9.850002 5.547884 7.043921 25 C 4.973165 7.936274 8.931236 4.417778 6.033263 26 C 5.251149 2.377664 3.626588 2.354053 2.970443 27 C 6.422951 3.628204 2.350562 2.642245 3.577388 28 C 7.601006 4.084661 1.343933 4.028886 4.582298 29 C 7.842234 3.621030 2.353931 4.941068 5.063316 30 C 6.917632 2.347548 3.612534 4.792704 4.651849 31 C 5.585034 1.357063 4.071788 3.681068 3.644804 32 H 7.952652 6.914533 6.586747 4.693788 3.120761 33 H 6.753451 3.407555 4.771638 4.196520 2.134919 34 H 4.102037 4.773619 5.744417 0.976891 3.187390 35 H 2.854392 2.261449 6.241048 3.359607 4.113737 36 H 2.452933 7.202470 10.606404 6.014462 6.774126 37 H 4.428791 8.666411 11.305930 6.515544 7.171609 38 H 6.780158 10.744213 12.599801 7.912576 8.669908 39 H 7.116221 9.697715 9.691778 5.742684 7.384622 40 H 4.909422 7.322421 7.939638 3.581018 5.559746 41 H 6.563898 4.515783 2.594668 2.242137 3.684793 42 H 8.881274 4.509844 2.595915 5.985412 6.026173 43 H 7.356376 2.558967 4.512927 5.762755 5.391684 44 H 4.123337 2.311325 6.106288 3.363085 2.074281 45 H 3.461258 3.836543 6.737239 2.729291 2.042036 46 H 4.224960 4.648972 5.543845 2.591259 5.128843 47 H 3.521431 4.384856 6.631004 3.926754 5.936684 48 H 4.645137 3.482576 4.929551 3.326010 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386593 6.351357 0.000000 9 N 9.032238 11.082097 7.618867 0.000000 10 C 1.321328 1.358105 5.660854 9.767313 0.000000 11 C 2.204452 1.320068 5.598592 11.191089 2.084646 12 C 2.424946 3.593586 3.340615 9.959452 3.461495 13 C 3.273058 4.333670 2.940220 9.942479 4.231351 14 C 4.590096 5.835515 2.468915 10.023744 5.681512 15 C 5.697372 6.823165 3.159591 10.331874 6.696099 16 C 4.679275 6.378492 1.303317 8.881248 5.936513 17 C 5.946517 7.972456 2.304718 7.761133 7.266860 18 C 5.154282 7.278152 1.375960 6.857675 6.452937 19 C 8.099157 10.212891 6.473204 1.162902 8.923028 20 C 5.515080 7.746010 2.454642 5.390815 6.724812 21 C 6.397295 8.658930 3.724051 4.831594 7.570383 22 C 7.110700 9.360979 4.867463 3.508646 8.167381 23 C 7.048414 9.235499 5.076076 2.592518 7.997732 24 C 6.253620 8.380497 4.238452 3.511217 7.195810 25 C 5.436761 7.596625 2.857643 4.834268 6.519005 26 C 3.986919 4.243774 4.400193 11.269126 4.568245 27 C 4.322880 4.253060 5.166899 11.426960 4.620022 28 C 5.395536 4.792820 6.522206 12.738437 5.445985 29 C 6.096969 5.291575 7.192614 13.831343 6.149040 30 C 5.864090 5.279807 6.666834 13.710011 6.109541 31 C 4.878976 4.778318 5.333598 12.493988 5.371235 32 H 2.099750 2.149670 6.278078 9.443911 1.081383 33 H 3.231907 2.148603 6.090912 12.142496 3.144978 34 H 3.186397 4.913346 1.900561 8.093793 4.282899 35 H 5.081855 6.100738 3.318303 10.927945 6.122343 36 H 6.807705 8.864562 3.348125 7.720446 8.117536 37 H 6.756797 8.987830 4.064861 5.637579 7.964078 38 H 7.929893 10.168170 5.828654 3.486587 8.957950 39 H 6.532155 8.525200 4.881236 3.491881 7.341614 40 H 5.060463 7.092422 2.508816 5.651380 6.109037 41 H 4.098754 4.292858 4.913935 10.614829 4.393597 42 H 7.036400 6.000575 8.269335 14.830592 6.960933 43 H 6.668406 5.982727 7.427212 14.625178 6.898457 44 H 3.257488 3.976697 4.060437 10.897992 4.124764 45 H 2.510433 4.196740 2.738146 9.140184 3.749248 46 H 5.575119 6.821545 2.963405 9.586883 6.549088 47 H 6.606356 7.830323 3.474906 10.541292 7.671764 48 H 6.033692 6.810087 4.160839 11.277240 6.882443 11 12 13 14 15 11 C 0.000000 12 C 2.518078 0.000000 13 C 3.314574 1.554459 0.000000 14 C 4.743951 2.547098 1.563260 0.000000 15 C 5.805414 3.914473 2.552470 1.532934 0.000000 16 C 5.407060 2.952255 2.506192 1.501664 2.481425 17 C 7.153123 4.730189 4.783247 3.914735 4.694198 18 C 6.596648 4.327999 4.230020 3.663134 4.348536 19 C 10.233387 8.882693 8.859571 8.893270 9.232682 20 C 7.286256 5.294664 5.229930 4.917741 5.467309 21 C 8.261831 6.318382 6.465974 6.131068 6.767232 22 C 9.126914 7.394946 7.527596 7.325548 7.875161 23 C 9.123527 7.595197 7.562150 7.517760 7.906931 24 C 8.247936 6.768629 6.539057 6.571644 6.834199 25 C 7.286536 5.577705 5.289429 5.211476 5.526667 26 C 3.187691 2.501960 1.520219 2.534888 3.003550 27 C 3.532218 3.554888 2.528410 3.632686 3.691205 28 C 4.169948 4.687887 3.803919 4.786130 4.703719 29 C 4.503081 5.044652 4.345765 5.136475 5.145157 30 C 4.231869 4.364765 3.844091 4.426471 4.673667 31 C 3.583248 3.092010 2.557180 3.118699 3.630079 32 H 3.128652 4.447952 5.157040 6.583545 7.539753 33 H 1.080752 2.852635 3.509391 4.807885 5.815252 34 H 4.299886 2.646998 1.921536 2.491960 3.072949 35 H 4.884269 2.750475 2.170751 1.093430 2.159263 36 H 8.073726 5.684193 5.842223 4.953428 5.699839 37 H 8.506708 6.461807 6.755382 6.299477 7.055700 38 H 9.960426 8.250237 8.487934 8.260340 8.861849 39 H 8.499501 7.238787 6.887385 7.047942 7.168261 40 H 6.749002 5.110085 4.581837 4.582216 4.738011 41 H 3.813099 3.795148 2.720214 3.876028 3.840835 42 H 5.327643 6.089445 5.430024 6.190787 6.117622 43 H 4.908629 5.047751 4.694009 5.099710 5.387349 44 H 2.742785 1.090917 2.192642 2.822189 4.234494 45 H 3.312841 1.091337 2.182382 2.746805 4.182192 46 H 5.962652 4.205552 2.767327 2.164726 1.092207 47 H 6.773797 4.714991 3.508107 2.174039 1.093154 48 H 5.768600 4.234669 2.813757 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227442 1.371450 0.000000 19 C 7.727873 6.611929 5.694783 0.000000 20 C 3.590197 2.535960 1.466984 4.227918 0.000000 21 C 4.717310 3.033426 2.501013 3.717644 1.402656 22 C 5.972028 4.411165 3.772068 2.451603 2.423883 23 C 6.315135 5.206992 4.265179 1.429617 2.798303 24 C 5.530866 4.942183 3.759606 2.452619 2.424002 25 C 4.147032 3.759841 2.481473 3.719105 1.402377 26 C 3.850643 6.217906 5.719953 10.216354 6.712018 27 C 4.871042 7.219241 6.525237 10.441388 7.321483 28 C 6.131767 8.519908 7.884571 11.775461 8.706526 29 C 6.577186 8.976057 8.528504 12.828299 9.503267 30 C 5.863447 8.197110 7.934466 12.654252 9.048458 31 C 4.511791 6.824906 6.573936 11.415886 7.714881 32 H 6.720150 7.863059 6.959899 8.695416 7.016796 33 H 5.681477 7.573201 7.148147 11.155417 7.987632 34 H 2.436892 4.156605 3.132854 7.031166 3.725036 35 H 2.120708 4.269697 4.331265 9.783946 5.693855 36 H 3.492679 1.080927 2.214340 6.611162 2.940938 37 H 4.824685 2.748087 2.727497 4.585438 2.162227 38 H 6.863811 5.080158 4.649511 2.670756 3.409359 39 H 6.174130 5.882035 4.631245 2.673092 3.409317 40 H 3.762967 4.024818 2.679405 4.595902 2.151646 41 H 4.892433 7.118442 6.248489 9.672630 6.856047 42 H 7.645438 10.047800 9.608847 13.844534 10.576383 43 H 6.507182 8.757251 8.636520 13.551197 9.826318 44 H 3.371671 5.091227 4.961219 9.805765 6.068760 45 H 2.549371 3.862301 3.478058 8.048798 4.410368 46 H 2.756477 4.803335 4.174725 8.524704 5.056562 47 H 2.704796 4.535490 4.423321 9.433470 5.598522 48 H 3.435122 5.728352 5.399932 10.195343 6.506723 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791480 2.429046 1.401640 0.000000 25 C 2.417301 2.791873 2.411676 1.386693 0.000000 26 C 7.973392 9.007100 8.960868 7.861631 6.659917 27 C 8.638469 9.534774 9.287746 8.077557 7.006645 28 C 10.024828 10.919622 10.648094 9.417696 8.373297 29 C 10.785930 11.781817 11.637543 10.461411 9.333816 30 C 10.268213 11.366947 11.386293 10.302779 9.082800 31 C 8.911395 10.036325 10.117492 9.084618 7.830174 32 H 7.767697 8.191945 7.916081 7.171649 6.692095 33 H 8.995939 9.946071 9.995668 9.097751 8.054929 34 H 5.045387 5.933021 5.779358 4.671362 3.485365 35 H 6.797183 8.063798 8.385252 7.525299 6.151676 36 H 2.940103 4.261138 5.278216 5.287657 4.288189 37 H 1.085653 2.136136 3.391482 3.876862 3.405033 38 H 2.150539 1.085186 2.157845 3.410460 3.877005 39 H 3.876700 3.410805 2.157244 1.085246 2.150992 40 H 3.398412 3.876550 3.397004 2.146094 1.084714 41 H 8.189312 8.969365 8.590497 7.329271 6.361928 42 H 11.864802 12.848395 12.675012 11.479328 10.375041 43 H 11.000149 12.151744 12.254357 11.216350 9.962927 44 H 7.014282 8.168942 8.489961 7.729654 6.501275 45 H 5.329164 6.429412 6.741149 6.042358 4.859207 46 H 6.421038 7.399523 7.261976 6.094391 4.867304 47 H 6.813269 7.961410 8.092917 7.109161 5.798048 48 H 7.821604 8.914091 8.894043 7.769086 6.492637 26 27 28 29 30 26 C 0.000000 27 C 1.394591 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444552 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382965 2.727879 2.397245 1.386328 32 H 5.540050 5.452133 6.246963 7.041483 7.110350 33 H 3.005193 3.443732 3.813051 3.827489 3.426462 34 H 3.193453 3.610614 4.997684 5.877928 5.633164 35 H 2.759198 4.045883 5.007392 5.058980 4.098774 36 H 7.272041 8.294665 9.590868 10.017179 9.193732 37 H 8.274075 9.080772 10.453562 11.100053 10.457499 38 H 9.982477 10.553331 11.938886 12.772095 12.312959 39 H 8.089982 8.120116 9.405286 10.541993 10.525829 40 H 5.850267 6.084869 7.429942 8.437578 8.275461 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166026 43 H 3.412563 3.873736 3.384928 2.166175 1.084981 44 H 2.727350 3.960883 4.888637 4.939378 4.013486 45 H 3.452643 4.466923 5.684711 6.104944 5.407943 46 H 3.330329 3.687846 4.792086 5.498170 5.264230 47 H 4.011799 4.751965 5.685649 6.009993 5.441896 48 H 2.666240 3.208416 3.971876 4.291508 3.895797 31 32 33 34 35 31 C 0.000000 32 H 6.410376 0.000000 33 H 2.984190 4.160383 0.000000 34 H 4.430067 4.909355 4.875710 0.000000 35 H 2.818658 7.099817 4.744376 3.494970 0.000000 36 H 7.823385 8.663051 8.502213 5.195299 5.216847 37 H 9.077556 8.229565 9.178449 5.573935 6.813068 38 H 10.967971 8.938049 10.786101 6.955070 8.937251 39 H 9.385660 7.226788 9.370439 4.968776 8.062657 40 H 7.080480 6.353029 7.472019 2.715993 5.603379 41 H 3.370850 5.078051 4.009125 3.171222 4.529680 42 H 3.392097 7.805722 4.589867 6.932836 6.068851 43 H 2.137196 7.919112 3.974486 6.554144 4.569023 44 H 2.784334 5.161051 2.708201 3.634642 2.580657 45 H 4.090873 4.597300 3.803146 2.545209 3.048408 46 H 4.263320 7.282334 6.129573 2.637084 3.063331 47 H 4.439143 8.512267 6.751766 3.889857 2.521340 48 H 3.086529 7.768256 5.615616 3.735118 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326123 0.000000 38 H 4.728573 2.464891 0.000000 39 H 6.301699 4.962037 4.304055 0.000000 40 H 4.754028 4.300011 4.961699 2.480050 0.000000 41 H 8.193632 8.743122 10.008907 7.269838 5.398243 42 H 11.085443 12.184611 13.842992 11.518068 9.459391 43 H 9.705006 11.105783 13.066783 11.491577 9.196150 44 H 5.978308 7.015901 8.970769 8.255552 6.074876 45 H 4.762067 5.419433 7.242045 6.628844 4.570239 46 H 5.819563 6.867199 8.431472 6.313922 3.971773 47 H 5.435360 7.015095 8.902833 7.514475 5.115449 48 H 6.733446 8.114331 9.911770 8.023798 5.638254 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525545 0.000000 44 H 4.448045 5.935284 4.493587 0.000000 45 H 4.541763 7.160243 6.059357 1.774411 0.000000 46 H 3.525918 6.463370 6.099652 4.760783 4.392732 47 H 4.919664 6.934743 6.023504 4.926466 4.839242 48 H 3.562676 5.197689 4.597261 4.425900 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738604 0.0661336 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3306984765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763204742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000010 0.000019 -0.000024 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2523 529. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2240 2145. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 -0.000003451 -0.000002043 2 9 0.000000115 -0.000001759 -0.000001338 3 9 0.000002837 0.000003054 0.000001283 4 8 0.000001026 0.000000725 -0.000000073 5 7 -0.000002005 0.000001317 0.000000778 6 7 -0.000002081 0.000001733 0.000001728 7 7 -0.000002772 0.000003043 0.000002378 8 7 0.000000412 -0.000001224 -0.000000576 9 7 -0.000000397 0.000001749 0.000001028 10 6 -0.000003123 0.000001547 0.000002609 11 6 -0.000002522 0.000000826 0.000001761 12 6 -0.000001851 -0.000001290 -0.000000049 13 6 0.000000920 0.000001139 -0.000000237 14 6 0.000000054 -0.000002862 -0.000000833 15 6 0.000002785 -0.000000479 -0.000000986 16 6 0.000000061 -0.000001093 -0.000001633 17 6 -0.000000722 -0.000002674 -0.000002377 18 6 -0.000000140 -0.000001780 -0.000000446 19 6 0.000000035 0.000001025 0.000001191 20 6 0.000000143 -0.000001031 -0.000000752 21 6 -0.000001024 -0.000001379 -0.000001001 22 6 -0.000000710 -0.000000923 -0.000000368 23 6 -0.000000487 0.000000530 0.000000145 24 6 0.000000782 0.000000905 0.000000820 25 6 0.000000213 0.000000463 0.000000091 26 6 0.000000373 0.000000218 0.000000181 27 6 0.000001882 0.000001542 0.000000442 28 6 0.000001364 0.000002032 0.000001569 29 6 0.000001641 0.000001242 0.000000252 30 6 0.000000834 0.000000002 -0.000000048 31 6 -0.000000442 -0.000000044 0.000000259 32 1 -0.000003122 0.000003297 0.000002941 33 1 -0.000002306 0.000000958 0.000001140 34 1 0.000000499 0.000000576 0.000000452 35 1 0.000000466 -0.000001720 -0.000001577 36 1 -0.000000921 -0.000003574 -0.000002381 37 1 -0.000001681 -0.000002421 -0.000001175 38 1 -0.000001735 -0.000001180 -0.000000376 39 1 0.000001259 0.000001879 0.000000923 40 1 0.000001450 0.000000609 0.000000110 41 1 0.000001628 0.000002108 0.000001077 42 1 0.000001703 0.000001633 0.000000706 43 1 0.000000456 -0.000000558 -0.000000604 44 1 -0.000001986 -0.000000918 -0.000000360 45 1 -0.000001816 -0.000000550 0.000000064 46 1 0.000002941 -0.000000332 -0.000001045 47 1 0.000002982 -0.000002020 -0.000002197 48 1 0.000002908 -0.000000889 -0.000001454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003574 RMS 0.000001543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000958 RMS 0.000000156 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= 4.09D-11 DEPred=-3.30D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00319 0.00334 0.00403 0.00845 Eigenvalues --- 0.01003 0.01200 0.01432 0.01643 0.01666 Eigenvalues --- 0.01811 0.01883 0.02039 0.02065 0.02119 Eigenvalues --- 0.02125 0.02144 0.02171 0.02187 0.02189 Eigenvalues --- 0.02191 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02235 0.02243 0.02260 0.02303 0.02474 Eigenvalues --- 0.02503 0.02524 0.03154 0.03515 0.04154 Eigenvalues --- 0.04596 0.04883 0.05003 0.05449 0.05524 Eigenvalues --- 0.05643 0.05852 0.05899 0.06220 0.06976 Eigenvalues --- 0.07375 0.08296 0.08632 0.09360 0.12588 Eigenvalues --- 0.14747 0.15218 0.15673 0.15895 0.15987 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16025 0.16065 0.16216 0.16491 0.18427 Eigenvalues --- 0.19073 0.19963 0.21468 0.21994 0.22178 Eigenvalues --- 0.22751 0.23001 0.23301 0.23517 0.23772 Eigenvalues --- 0.24139 0.24736 0.24903 0.24962 0.25002 Eigenvalues --- 0.25116 0.25402 0.25778 0.25919 0.26747 Eigenvalues --- 0.27379 0.27819 0.29248 0.30538 0.30748 Eigenvalues --- 0.30933 0.33128 0.33897 0.34427 0.34496 Eigenvalues --- 0.34617 0.34641 0.34718 0.35009 0.35293 Eigenvalues --- 0.35360 0.35390 0.35398 0.35434 0.35474 Eigenvalues --- 0.35656 0.35894 0.35936 0.36221 0.36996 Eigenvalues --- 0.40347 0.40827 0.41371 0.42337 0.42556 Eigenvalues --- 0.42980 0.43721 0.45385 0.45948 0.46486 Eigenvalues --- 0.46559 0.46913 0.47114 0.47276 0.47440 Eigenvalues --- 0.47692 0.47891 0.48508 0.49820 0.50711 Eigenvalues --- 0.52128 0.52776 0.54062 0.55902 0.59022 Eigenvalues --- 0.64156 0.67200 1.26265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.89859619D-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= 2.63058011D-03 Quartic linear search produced a step of -0.74887. Iteration 1 RMS(Cart)= 0.00003214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 -0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 -0.00000 -0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 -0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 -0.00000 0.00000 2.65103 R6 1.84606 0.00000 -0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 -0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 -0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 -0.00000 0.00000 2.49457 R13 2.46291 0.00000 -0.00000 0.00000 0.00000 2.46291 R14 2.60019 0.00000 0.00000 -0.00000 0.00000 2.60019 R15 2.19757 -0.00000 -0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 -0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95413 0.00000 0.00000 0.00000 0.00000 2.95414 R22 2.87280 -0.00000 -0.00000 -0.00000 -0.00000 2.87280 R23 2.89683 -0.00000 -0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 -0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 -0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04266 -0.00000 -0.00000 0.00000 -0.00000 2.04266 R31 2.77220 0.00000 0.00000 -0.00000 0.00000 2.77220 R32 2.70159 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 -0.00000 0.00000 -0.00000 0.00000 2.65064 R34 2.65011 -0.00000 -0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 -0.00000 0.00000 0.00000 2.61885 R36 2.05159 -0.00000 -0.00000 0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 -0.00000 0.00000 -0.00000 2.65047 R38 2.05071 0.00000 -0.00000 0.00000 0.00000 2.05071 R39 2.64872 -0.00000 -0.00000 0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 -0.00000 0.00000 -0.00000 2.05082 R42 2.04981 0.00000 -0.00000 0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 -0.00000 -0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 -0.00000 -0.00000 -0.00000 1.85554 A3 1.91563 -0.00000 -0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A5 2.25571 0.00000 0.00000 0.00000 0.00000 2.25571 A6 1.78470 0.00000 -0.00000 0.00000 -0.00000 1.78470 A7 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A9 2.01258 0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A11 2.14980 -0.00000 -0.00000 -0.00000 -0.00000 2.14980 A12 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A13 2.14376 -0.00000 -0.00000 -0.00000 -0.00000 2.14376 A14 2.21162 -0.00000 -0.00000 0.00000 -0.00000 2.21162 A15 1.94228 -0.00000 -0.00000 0.00000 -0.00000 1.94228 A16 1.90727 0.00000 -0.00000 -0.00000 -0.00000 1.90727 A17 1.86244 -0.00000 -0.00000 -0.00000 -0.00000 1.86244 A18 1.93284 0.00000 -0.00000 -0.00000 -0.00000 1.93284 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91830 A20 1.89895 -0.00000 -0.00000 -0.00000 -0.00000 1.89895 A21 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A22 1.92994 0.00000 -0.00000 -0.00000 -0.00000 1.92993 A23 1.87128 -0.00000 -0.00000 -0.00000 -0.00000 1.87128 A24 1.91228 0.00000 0.00000 -0.00000 -0.00000 1.91228 A25 1.90100 -0.00000 -0.00000 0.00000 -0.00000 1.90099 A26 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A27 1.93818 -0.00000 -0.00000 -0.00000 -0.00000 1.93818 A28 1.91453 0.00000 0.00000 -0.00000 0.00000 1.91453 A29 1.89000 -0.00000 -0.00000 -0.00000 -0.00000 1.88999 A30 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A31 1.91048 0.00000 0.00000 0.00000 0.00000 1.91048 A32 1.89523 -0.00000 -0.00000 0.00000 -0.00000 1.89523 A33 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A34 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A35 1.92768 0.00000 0.00000 0.00000 0.00000 1.92768 A36 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A37 1.89307 -0.00000 -0.00000 -0.00000 -0.00000 1.89307 A38 1.89331 -0.00000 -0.00000 -0.00000 -0.00000 1.89331 A39 1.98144 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0.00000 2.09273 A58 2.09530 0.00000 0.00000 -0.00000 0.00000 2.09530 A59 2.09515 -0.00000 -0.00000 -0.00000 -0.00000 2.09515 A60 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A61 2.09069 0.00000 0.00000 -0.00000 0.00000 2.09069 A62 2.10254 -0.00000 -0.00000 0.00000 -0.00000 2.10254 A63 2.10677 0.00000 0.00000 -0.00000 0.00000 2.10677 A64 2.08121 0.00000 0.00000 0.00000 0.00000 2.08122 A65 2.09517 -0.00000 -0.00000 -0.00000 -0.00000 2.09517 A66 2.09898 -0.00000 -0.00000 -0.00000 -0.00000 2.09898 A67 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A68 2.04640 0.00000 0.00000 0.00000 0.00000 2.04640 A69 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A70 2.08630 -0.00000 -0.00000 -0.00000 -0.00000 2.08630 A71 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A72 2.07231 0.00000 0.00000 0.00000 0.00000 2.07231 A73 2.07674 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A74 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A75 2.06458 -0.00000 -0.00000 -0.00000 -0.00000 2.06458 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12072 -0.00000 -0.00000 -0.00000 -0.00000 2.12072 A78 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A79 2.12051 -0.00000 -0.00000 -0.00000 -0.00000 2.12051 A80 2.08078 0.00000 0.00000 0.00000 0.00000 2.08078 A81 2.08417 0.00000 0.00000 0.00000 0.00000 2.08417 A82 2.05378 0.00000 0.00000 -0.00000 0.00000 2.05378 A83 2.14519 -0.00000 -0.00000 -0.00000 -0.00000 2.14518 A84 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 A85 3.14356 0.00000 -0.00000 0.00000 0.00000 3.14356 D1 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D2 -3.14136 -0.00000 -0.00001 0.00000 -0.00001 -3.14136 D3 0.00790 0.00000 0.00000 -0.00000 -0.00000 0.00790 D4 -3.10772 0.00000 -0.00000 0.00000 -0.00000 -3.10773 D5 1.24370 -0.00000 -0.00002 -0.00000 -0.00002 1.24368 D6 -0.87011 -0.00000 -0.00002 -0.00000 -0.00002 -0.87013 D7 -2.97543 -0.00000 -0.00002 -0.00000 -0.00002 -2.97545 D8 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D9 3.05716 -0.00000 -0.00000 -0.00000 -0.00000 3.05715 D10 -0.01219 -0.00000 -0.00000 0.00000 -0.00000 -0.01219 D11 3.13482 -0.00000 -0.00000 -0.00000 -0.00000 3.13482 D12 -3.04894 -0.00000 0.00000 0.00000 0.00000 -3.04894 D13 0.09806 0.00000 0.00000 -0.00000 0.00000 0.09806 D14 -1.57457 0.00000 0.00001 -0.00000 0.00001 -1.57456 D15 2.56863 0.00000 0.00001 -0.00000 0.00001 2.56864 D16 0.51814 0.00000 0.00001 0.00000 0.00001 0.51816 D17 1.45220 -0.00000 0.00000 -0.00000 0.00000 1.45220 D18 -0.68779 0.00000 0.00001 0.00000 0.00001 -0.68779 D19 -2.73827 0.00000 0.00001 0.00000 0.00001 -2.73827 D20 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D21 3.12899 -0.00000 -0.00000 0.00000 -0.00000 3.12899 D22 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D23 -3.13581 -0.00000 -0.00000 0.00000 -0.00000 -3.13581 D24 0.00837 0.00000 0.00000 -0.00000 0.00000 0.00837 D25 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D26 -0.00805 0.00000 0.00000 -0.00000 -0.00000 -0.00805 D27 3.13334 0.00000 0.00001 -0.00000 0.00001 3.13335 D28 0.01452 0.00000 0.00000 -0.00000 0.00000 0.01452 D29 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13905 D30 0.91709 -0.00000 -0.00000 -0.00000 -0.00000 0.91709 D31 3.04146 0.00000 -0.00000 -0.00000 -0.00000 3.04146 D32 -1.12853 -0.00000 -0.00000 -0.00000 -0.00000 -1.12853 D33 3.04230 -0.00000 -0.00000 -0.00000 -0.00001 3.04229 D34 -1.11652 -0.00000 -0.00000 -0.00000 -0.00001 -1.11653 D35 0.99668 -0.00000 -0.00000 -0.00000 -0.00001 0.99667 D36 -1.14219 -0.00000 -0.00000 -0.00000 -0.00000 -1.14220 D37 0.98218 0.00000 -0.00000 -0.00000 -0.00001 0.98217 D38 3.09537 0.00000 -0.00000 -0.00000 -0.00000 3.09537 D39 -1.03072 0.00000 -0.00000 0.00000 -0.00000 -1.03072 D40 1.08874 0.00000 0.00000 0.00000 0.00000 1.08875 D41 -3.12881 0.00000 0.00000 0.00000 0.00000 -3.12881 D42 3.13479 -0.00000 -0.00000 -0.00000 -0.00000 3.13479 D43 -1.02893 0.00000 0.00000 0.00000 0.00000 -1.02893 D44 1.03670 0.00000 -0.00000 -0.00000 -0.00000 1.03670 D45 1.03922 -0.00000 -0.00000 -0.00000 -0.00000 1.03922 D46 -3.12450 0.00000 0.00000 0.00000 0.00000 -3.12450 D47 -1.05887 0.00000 -0.00000 -0.00000 -0.00000 -1.05887 D48 -0.04022 -0.00000 -0.00000 -0.00000 -0.00001 -0.04023 D49 -3.13949 0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D50 2.03536 -0.00000 -0.00000 -0.00000 -0.00001 2.03536 D51 -1.06391 -0.00000 0.00000 -0.00000 -0.00000 -1.06391 D52 -2.14550 0.00000 -0.00000 -0.00000 -0.00001 -2.14551 D53 1.03841 0.00000 0.00000 -0.00000 -0.00000 1.03841 D54 1.00259 0.00000 -0.00000 -0.00000 -0.00000 1.00259 D55 3.10042 0.00000 -0.00000 -0.00000 -0.00000 3.10042 D56 -1.08612 0.00000 -0.00000 -0.00000 -0.00000 -1.08612 D57 -1.11673 -0.00000 -0.00000 -0.00000 -0.00000 -1.11673 D58 0.98110 -0.00000 -0.00000 -0.00000 -0.00000 0.98110 D59 3.07775 -0.00000 -0.00000 -0.00000 -0.00000 3.07774 D60 3.08849 -0.00000 -0.00000 -0.00000 -0.00001 3.08848 D61 -1.09687 -0.00000 -0.00000 -0.00000 -0.00001 -1.09688 D62 0.99978 -0.00000 -0.00000 -0.00000 -0.00001 0.99977 D63 2.33741 0.00000 0.00003 -0.00000 0.00002 2.33743 D64 -0.80396 0.00000 0.00002 -0.00000 0.00001 -0.80395 D65 -1.81231 0.00000 0.00003 -0.00000 0.00002 -1.81228 D66 1.32951 -0.00000 0.00002 -0.00000 0.00001 1.32952 D67 0.27502 0.00000 0.00003 -0.00000 0.00003 0.27505 D68 -2.86635 0.00000 0.00002 -0.00000 0.00002 -2.86633 D69 -0.01418 -0.00000 -0.00000 0.00000 0.00000 -0.01418 D70 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D71 3.09886 -0.00000 0.00000 -0.00000 0.00000 3.09886 D72 -0.02973 -0.00000 0.00000 -0.00000 0.00000 -0.02973 D73 2.85457 0.00000 0.00004 -0.00000 0.00003 2.85460 D74 -0.28567 0.00000 0.00004 -0.00000 0.00003 -0.28563 D75 -0.30066 0.00000 0.00004 -0.00000 0.00003 -0.30062 D76 2.84230 0.00000 0.00004 -0.00000 0.00003 2.84233 D77 3.13074 0.00000 0.00000 0.00000 0.00000 3.13075 D78 -0.03224 0.00000 0.00001 -0.00000 0.00001 -0.03224 D79 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D80 3.10800 0.00000 0.00000 -0.00000 0.00000 3.10801 D81 -3.13413 -0.00000 -0.00000 0.00000 -0.00000 -3.13414 D82 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D83 0.00879 -0.00000 -0.00000 0.00000 -0.00000 0.00878 D84 -3.14023 0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D85 0.00691 0.00000 0.00000 -0.00000 -0.00000 0.00691 D86 3.13803 0.00000 0.00000 -0.00000 0.00000 3.13803 D87 -3.11351 -0.00000 -0.00000 -0.00000 -0.00000 -3.11351 D88 0.01761 -0.00000 -0.00000 0.00000 -0.00000 0.01761 D89 3.14005 -0.00000 -0.00000 0.00000 -0.00000 3.14004 D90 0.00190 -0.00000 -0.00000 0.00000 -0.00000 0.00190 D91 0.00885 -0.00000 -0.00000 -0.00000 -0.00000 0.00885 D92 -3.12929 -0.00000 -0.00000 -0.00000 -0.00000 -3.12929 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13927 -0.00000 0.00000 0.00000 0.00000 3.13927 D97 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D98 -3.13426 -0.00000 0.00000 0.00000 0.00000 -3.13426 D99 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13848 D100 0.00437 -0.00000 0.00000 -0.00000 0.00000 0.00437 D101 -3.10118 0.00000 0.00000 0.00000 0.00000 -3.10117 D102 0.03026 0.00000 0.00000 0.00000 0.00001 0.03027 D103 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D104 3.13168 0.00000 0.00000 -0.00000 0.00000 3.13168 D105 -0.03106 -0.00000 -0.00000 -0.00000 -0.00001 -0.03107 D106 3.09919 -0.00000 -0.00000 -0.00000 -0.00000 3.09919 D107 -3.13154 -0.00000 -0.00000 0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D110 0.00108 -0.00000 0.00000 0.00000 0.00000 0.00108 D111 0.00904 -0.00000 -0.00000 0.00000 -0.00000 0.00904 D112 -3.13027 -0.00000 -0.00000 0.00000 -0.00000 -3.13027 D113 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D114 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D115 -0.00136 0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D116 3.13889 0.00000 0.00000 -0.00000 0.00000 3.13889 D117 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D118 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D119 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D120 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D121 3.13144 0.00000 0.00000 -0.00000 0.00000 3.13145 D122 0.00101 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.150793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996035 7.975380 6.694662 2 9 0 -2.036657 10.788269 2.824817 3 9 0 2.442098 9.510217 0.036110 4 8 0 1.048092 8.396548 4.482555 5 7 0 1.087734 11.140175 5.107580 6 7 0 2.084956 10.850282 5.968431 7 7 0 2.744824 12.432045 4.489430 8 7 0 -0.526546 7.362007 6.472478 9 7 0 3.815084 4.284340 11.924576 10 6 0 3.051668 11.652161 5.558111 11 6 0 1.500526 12.074890 4.231081 12 6 0 -0.147769 10.400165 5.136145 13 6 0 -0.088380 9.166229 4.192634 14 6 0 -1.387540 8.313681 4.363319 15 6 0 -1.368863 7.090654 3.439338 16 6 0 -1.516093 7.867549 5.791407 17 6 0 -2.201060 7.295138 8.054646 18 6 0 -0.886214 7.038911 7.760700 19 6 0 3.019060 4.755528 11.219829 20 6 0 0.114871 6.460426 8.663598 21 6 0 -0.087493 6.430234 10.051251 22 6 0 0.859752 5.869565 10.893227 23 6 0 2.038454 5.333135 10.354618 24 6 0 2.256426 5.367094 8.970447 25 6 0 1.300041 5.926937 8.136888 26 6 0 0.049265 9.649098 2.757728 27 6 0 1.190360 9.339218 2.018294 28 6 0 1.331659 9.823195 0.725406 29 6 0 0.368001 10.619995 0.122751 30 6 0 -0.775743 10.936122 0.850174 31 6 0 -0.914295 10.450020 2.141071 32 1 0 4.012268 11.679195 6.054001 33 1 0 0.868783 12.458163 3.442393 34 1 0 0.877236 7.968551 5.343915 35 1 0 -2.246355 8.943784 4.116343 36 1 0 -2.738769 7.101293 8.972085 37 1 0 -0.984122 6.866178 10.480960 38 1 0 0.700705 5.851243 11.966539 39 1 0 3.170904 4.952769 8.558350 40 1 0 1.460663 5.949635 7.064373 41 1 0 1.965618 8.728228 2.463818 42 1 0 0.514324 10.982067 -0.889160 43 1 0 -1.561646 11.555047 0.430087 44 1 0 -0.969827 11.060778 4.857018 45 1 0 -0.293872 10.073089 6.167014 46 1 0 -0.484273 6.483149 3.642695 47 1 0 -2.260353 6.477194 3.593928 48 1 0 -1.340824 7.403446 2.392296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879391 0.000000 3 F 8.733002 5.428587 0.000000 4 O 4.628797 4.240766 4.791074 0.000000 5 N 5.404806 3.885442 5.496442 2.814199 0.000000 6 N 5.882937 5.183999 6.092270 3.050201 1.348908 7 N 7.594891 5.323109 5.334865 4.377691 2.190201 8 N 2.554206 5.227346 7.406382 2.740357 4.329365 9 N 9.347037 12.623374 13.058733 8.941486 10.045514 10 C 7.168346 5.840228 5.954158 3.971166 2.078977 11 C 6.564623 4.018039 5.006185 3.714584 1.346232 12 C 4.052305 3.010110 5.788763 2.423169 1.440451 13 C 4.016556 2.880577 4.878354 1.402865 2.473223 14 C 2.852519 2.985286 5.901065 2.439956 3.830140 15 C 3.745338 3.807353 5.653288 2.938593 5.021605 16 C 1.737160 4.195503 7.175589 2.927110 4.237642 17 C 1.715887 6.291272 9.526931 4.952769 5.855397 18 C 2.542588 6.304296 8.766659 4.041157 5.268385 19 C 8.186937 11.507844 12.166163 7.907756 9.047283 20 C 3.981147 7.579621 9.441968 4.701126 5.957497 21 C 4.702529 8.661008 10.779062 6.013844 6.928534 22 C 6.076965 9.883425 11.560068 6.893318 7.829753 23 C 6.761864 10.151991 11.139235 6.696749 7.883971 24 C 6.290524 9.251404 9.849992 5.547868 7.043867 25 C 4.973168 7.936258 8.931226 4.417760 6.033211 26 C 5.251155 2.377663 3.626588 2.354053 2.970443 27 C 6.422957 3.628205 2.350562 2.642243 3.577382 28 C 7.601012 4.084660 1.343934 4.028884 4.582290 29 C 7.842241 3.621030 2.353931 4.941066 5.063311 30 C 6.917639 2.347548 3.612534 4.792702 4.651848 31 C 5.585041 1.357062 4.071789 3.681068 3.644806 32 H 7.952673 6.914540 6.586723 4.693779 3.120762 33 H 6.753474 3.407569 4.771632 4.196523 2.134919 34 H 4.102047 4.773619 5.744417 0.976891 3.187376 35 H 2.854392 2.261446 6.241053 3.359606 4.113737 36 H 2.452931 7.202476 10.606411 6.014473 6.774149 37 H 4.428790 8.666439 11.305964 6.515581 7.171671 38 H 6.780157 10.744229 12.599829 7.912602 8.669943 39 H 7.116224 9.697688 9.691753 5.742652 7.384539 40 H 4.909428 7.322395 7.939612 3.580975 5.559661 41 H 6.563902 4.515783 2.594669 2.242134 3.684785 42 H 8.881280 4.509843 2.595916 5.985410 6.026167 43 H 7.356384 2.558968 4.512927 5.762754 5.391685 44 H 4.123365 2.311326 6.106278 3.363085 2.074281 45 H 3.461282 3.836543 6.737236 2.729297 2.042036 46 H 4.224950 4.648966 5.543848 2.591255 5.128839 47 H 3.521412 4.384854 6.631014 3.926752 5.936684 48 H 4.645124 3.482569 4.929564 3.326011 5.218602 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386578 6.351348 0.000000 9 N 9.032198 11.082055 7.618868 0.000000 10 C 1.321327 1.358105 5.660840 9.767265 0.000000 11 C 2.204452 1.320068 5.598585 11.191055 2.084646 12 C 2.424947 3.593587 3.340608 9.959433 3.461495 13 C 3.273053 4.333668 2.940221 9.942474 4.231346 14 C 4.590093 5.835516 2.468916 10.023746 5.681509 15 C 5.697365 6.823163 3.159600 10.331891 6.696091 16 C 4.679272 6.378493 1.303317 8.881249 5.936510 17 C 5.946535 7.972474 2.304717 7.761137 7.266876 18 C 5.154283 7.278154 1.375960 6.857676 6.452937 19 C 8.099121 10.212854 6.473205 1.162902 8.922986 20 C 5.515070 7.746002 2.454642 5.390816 6.724800 21 C 6.397326 8.658960 3.724054 4.831595 7.570414 22 C 7.110717 9.360996 4.867466 3.508647 8.167398 23 C 7.048384 9.235470 5.076076 2.592518 7.997699 24 C 6.253548 8.380428 4.238450 3.511217 7.195730 25 C 5.436692 7.596563 2.857639 4.834268 6.518933 26 C 3.986915 4.243774 4.400195 11.269122 4.568241 27 C 4.322869 4.253052 5.166903 11.426959 4.620008 28 C 5.395523 4.792808 6.522210 12.738435 5.445970 29 C 6.096961 5.291568 7.192617 13.831340 6.149030 30 C 5.864087 5.279807 6.666836 13.710006 6.109538 31 C 4.878975 4.778322 5.333598 12.493983 5.371236 32 H 2.099750 2.149669 6.278062 9.443856 1.081383 33 H 3.231907 2.148603 6.090909 12.142467 3.144978 34 H 3.186375 4.913330 1.900566 8.093791 4.282876 35 H 5.081852 6.100739 3.318303 10.927943 6.122340 36 H 6.807729 8.864586 3.348124 7.720454 8.117560 37 H 6.756867 8.987900 4.064868 5.637578 7.964150 38 H 7.929934 10.168212 5.828658 3.486589 8.957993 39 H 6.532046 8.525094 4.881231 3.491882 7.341493 40 H 5.060353 7.092322 2.508811 5.651378 6.108922 41 H 4.098739 4.292846 4.913939 10.614829 4.393579 42 H 7.036391 6.000567 8.269339 14.830589 6.960923 43 H 6.668406 5.982731 7.427214 14.625172 6.898458 44 H 3.257490 3.976697 4.060434 10.897975 4.124765 45 H 2.510436 4.196741 2.738140 9.140166 3.749250 46 H 5.575109 6.821539 2.963419 9.586907 6.549076 47 H 6.606351 7.830323 3.474915 10.541311 7.671758 48 H 6.033688 6.810088 4.160848 11.277259 6.882438 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743955 2.547098 1.563262 0.000000 15 C 5.805416 3.914471 2.552470 1.532933 0.000000 16 C 5.407062 2.952257 2.506194 1.501664 2.481425 17 C 7.153140 4.730205 4.783256 3.914733 4.694191 18 C 6.596652 4.328004 4.230025 3.663135 4.348539 19 C 10.233358 8.882677 8.859567 8.893272 9.232698 20 C 7.286251 5.294662 5.229933 4.917742 5.467316 21 C 8.261860 6.318406 6.465993 6.131073 6.767234 22 C 9.126930 7.394960 7.527609 7.325553 7.875167 23 C 9.123505 7.595185 7.562148 7.517762 7.906945 24 C 8.247879 6.768592 6.539040 6.571643 6.834219 25 C 7.286484 5.577668 5.289410 5.211473 5.526686 26 C 3.187694 2.501958 1.520218 2.534891 3.003550 27 C 3.532213 3.554883 2.528409 3.632690 3.691209 28 C 4.169940 4.687881 3.803917 4.786135 4.703725 29 C 4.503077 5.044647 4.345764 5.136480 5.145162 30 C 4.231870 4.364762 3.844090 4.426475 4.673669 31 C 3.583253 3.092009 2.557180 3.118701 3.630078 32 H 3.128651 4.447953 5.157034 6.583541 7.539744 33 H 1.080752 2.852636 3.509395 4.807893 5.815257 34 H 4.299874 2.646989 1.921534 2.491965 3.072958 35 H 4.884271 2.750473 2.170751 1.093431 2.159263 36 H 8.073748 5.684212 5.842232 4.953426 5.699829 37 H 8.506771 6.461858 6.755416 6.299488 7.055697 38 H 9.960462 8.250266 8.487955 8.260346 8.861851 39 H 8.499414 7.238729 6.887355 7.047937 7.168286 40 H 6.748917 5.110023 4.581800 4.582212 4.738040 41 H 3.813092 3.795143 2.720212 3.876031 3.840839 42 H 5.327638 6.089440 5.430023 6.190792 6.117628 43 H 4.908634 5.047750 4.694009 5.099714 5.387351 44 H 2.742784 1.090917 2.192641 2.822192 4.234493 45 H 3.312841 1.091337 2.182384 2.746806 4.182193 46 H 5.962650 4.205550 2.767324 2.164726 1.092207 47 H 6.773801 4.714992 3.508108 2.174040 1.093154 48 H 5.768604 4.234668 2.813758 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611933 5.694785 0.000000 20 C 3.590198 2.535962 1.466984 4.227920 0.000000 21 C 4.717313 3.033424 2.501013 3.717645 1.402656 22 C 5.972031 4.411165 3.772068 2.451603 2.423884 23 C 6.315137 5.206996 4.265181 1.429618 2.798304 24 C 5.530865 4.942189 3.759607 2.452619 2.424002 25 C 4.147031 3.759846 2.481474 3.719106 1.402376 26 C 3.850645 6.217912 5.719958 10.216353 6.712021 27 C 4.871045 7.219247 6.525243 10.441389 7.321487 28 C 6.131771 8.519914 7.884578 11.775461 8.706531 29 C 6.577190 8.976063 8.528510 12.828298 9.503270 30 C 5.863449 8.197115 7.934470 12.654248 9.048460 31 C 4.511792 6.824911 6.573940 11.415882 7.714882 32 H 6.720147 7.863077 6.959898 8.695367 7.016783 33 H 5.681482 7.573218 7.148152 11.155393 7.987628 34 H 2.436898 4.156615 3.132863 7.031165 3.725041 35 H 2.120708 4.269697 4.331265 9.783945 5.693854 36 H 3.492678 1.080926 2.214341 6.611169 2.940941 37 H 4.824692 2.748081 2.727497 4.585437 2.162228 38 H 6.863814 5.080156 4.649511 2.670756 3.409359 39 H 6.174128 5.882041 4.631246 2.673093 3.409317 40 H 3.762966 4.024828 2.679408 4.595901 2.151647 41 H 4.892435 7.118448 6.248495 9.672632 6.856052 42 H 7.645442 10.047806 9.608853 13.844533 10.576387 43 H 6.507185 8.757258 8.636525 13.551193 9.826320 44 H 3.371676 5.091248 4.961227 9.805751 6.068761 45 H 2.549374 3.862321 3.478065 8.048783 4.410366 46 H 2.756480 4.803332 4.174733 8.524727 5.056575 47 H 2.704797 4.535477 4.423322 9.433488 5.598529 48 H 3.435122 5.728345 5.399936 10.195361 6.506732 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417300 2.791873 2.411676 1.386693 0.000000 26 C 7.973410 9.007114 8.960868 7.861616 6.659901 27 C 8.638489 9.534791 9.287748 8.077543 7.006631 28 C 10.024847 10.919638 10.648096 9.417683 8.373285 29 C 10.785948 11.781832 11.637543 10.461398 9.333803 30 C 10.268229 11.366959 11.386291 10.302764 9.082786 31 C 8.911410 10.036337 10.117490 9.084602 7.830159 32 H 7.767731 8.191964 7.916043 7.171560 6.692015 33 H 8.995965 9.946087 9.995650 9.097703 8.054885 34 H 5.045406 5.933036 5.779359 4.671347 3.485347 35 H 6.797186 8.063800 8.385251 7.525295 6.151671 36 H 2.940099 4.261138 5.278223 5.287667 4.288199 37 H 1.085653 2.136135 3.391482 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876700 3.410804 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189333 8.969383 8.590500 7.329257 6.361913 42 H 11.864820 12.848410 12.675013 11.479316 10.375029 43 H 11.000165 12.151756 12.254355 11.216335 9.962913 44 H 7.014307 8.168958 8.489950 7.729622 6.501244 45 H 5.329191 6.429429 6.741137 6.042321 4.859170 46 H 6.421045 7.399535 7.261997 6.094420 4.867332 47 H 6.813262 7.961410 8.092932 7.109189 5.798075 48 H 7.821609 8.914099 8.894059 7.769106 6.492656 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540045 5.452118 6.246945 7.041471 7.110346 33 H 3.005199 3.443732 3.813048 3.827488 3.426467 34 H 3.193452 3.610614 4.997683 5.877928 5.633163 35 H 2.759198 4.045885 5.007395 5.058984 4.098777 36 H 7.272048 8.294671 9.590874 10.017185 9.193738 37 H 8.274107 9.080805 10.453595 11.100085 10.457529 38 H 9.982498 10.553355 11.938911 12.772118 12.312979 39 H 8.089954 8.120088 9.405259 10.541966 10.525802 40 H 5.850236 6.084838 7.429914 8.437552 8.275435 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727344 3.960875 4.888627 4.939368 4.013478 45 H 3.452643 4.466922 5.684708 6.104941 5.407940 46 H 3.330325 3.687846 4.792087 5.498170 5.264228 47 H 4.011800 4.751970 5.685657 6.010001 5.441901 48 H 2.666241 3.208424 3.971886 4.291516 3.895799 31 32 33 34 35 31 C 0.000000 32 H 6.410376 0.000000 33 H 2.984200 4.160383 0.000000 34 H 4.430066 4.909331 4.875703 0.000000 35 H 2.818658 7.099813 4.744381 3.494972 0.000000 36 H 7.823390 8.663077 8.502234 5.195309 5.216845 37 H 9.077586 8.229643 9.178507 5.573967 6.813078 38 H 10.967990 8.938097 10.786135 6.955092 8.937256 39 H 9.385633 7.226650 9.370364 4.968747 8.062649 40 H 7.080452 6.352905 7.471948 2.715950 5.603373 41 H 3.370850 5.078031 4.009124 3.171221 4.529682 42 H 3.392097 7.805708 4.589864 6.932835 6.068855 43 H 2.137197 7.919112 3.974492 6.554144 4.569027 44 H 2.784328 5.161053 2.708197 3.634636 2.580657 45 H 4.090871 4.597303 3.803145 2.545204 3.048404 46 H 4.263316 7.282320 6.129574 2.637096 3.063331 47 H 4.439145 8.512259 6.751774 3.889867 2.521345 48 H 3.086528 7.768250 5.615624 3.735129 2.482934 36 37 38 39 40 36 H 0.000000 37 H 2.326106 0.000000 38 H 4.728568 2.464889 0.000000 39 H 6.301711 4.962036 4.304055 0.000000 40 H 4.754042 4.300012 4.961699 2.480047 0.000000 41 H 8.193638 8.743155 10.008934 7.269809 5.398209 42 H 11.085449 12.184643 13.843016 11.518042 9.459366 43 H 9.705012 11.105813 13.066802 11.491551 9.196126 44 H 5.978332 7.015954 8.970798 8.255500 6.074824 45 H 4.762091 5.419488 7.242075 6.628788 4.570177 46 H 5.819558 6.867200 8.431480 6.313957 3.971812 47 H 5.435344 7.015076 8.902825 7.514513 5.115493 48 H 6.733437 8.114332 9.911776 8.023823 5.638280 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956667 2.525543 0.000000 44 H 4.448037 5.935273 4.493581 0.000000 45 H 4.541763 7.160239 6.059355 1.774411 0.000000 46 H 3.525918 6.463371 6.099650 4.760781 4.392734 47 H 4.919668 6.934752 6.023509 4.926469 4.839243 48 H 3.562685 5.197697 4.597261 4.425898 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738606 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3308418957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2764639086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000005 0.000011 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000004 -0.000012 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3271. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3095 1474. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000330 -0.000003229 -0.000002188 2 9 -0.000000381 -0.000001534 -0.000000961 3 9 0.000002533 0.000003127 0.000001549 4 8 0.000000753 0.000000897 0.000000443 5 7 -0.000002047 0.000000755 0.000001170 6 7 -0.000002493 0.000001484 0.000001510 7 7 -0.000002826 0.000002539 0.000002407 8 7 0.000000390 -0.000000994 -0.000000747 9 7 -0.000000232 0.000001663 0.000001239 10 6 -0.000002906 0.000002336 0.000002488 11 6 -0.000002553 0.000001171 0.000001506 12 6 -0.000001484 -0.000000266 0.000000143 13 6 0.000000208 -0.000000114 -0.000000118 14 6 0.000000894 -0.000001254 -0.000001164 15 6 0.000002602 -0.000001074 -0.000001402 16 6 0.000000444 -0.000001817 -0.000001282 17 6 -0.000000512 -0.000002955 -0.000001907 18 6 -0.000000111 -0.000001569 -0.000001154 19 6 -0.000000354 0.000001169 0.000000717 20 6 -0.000000175 -0.000000934 -0.000000597 21 6 -0.000000955 -0.000001414 -0.000000704 22 6 -0.000000972 -0.000000810 -0.000000297 23 6 -0.000000183 0.000000425 0.000000375 24 6 0.000000654 0.000000933 0.000000572 25 6 0.000000667 0.000000208 0.000000020 26 6 0.000000697 0.000000383 0.000000111 27 6 0.000001445 0.000001542 0.000000708 28 6 0.000001783 0.000001992 0.000000919 29 6 0.000001477 0.000001238 0.000000507 30 6 0.000000733 0.000000053 -0.000000167 31 6 0.000000345 -0.000000366 -0.000000367 32 1 -0.000003195 0.000003188 0.000003032 33 1 -0.000002279 0.000000957 0.000001217 34 1 0.000000570 0.000000483 0.000000207 35 1 0.000000429 -0.000002046 -0.000001534 36 1 -0.000000937 -0.000003582 -0.000002274 37 1 -0.000001669 -0.000002352 -0.000001210 38 1 -0.000001697 -0.000001164 -0.000000413 39 1 0.000001260 0.000001886 0.000000975 40 1 0.000001324 0.000000676 0.000000127 41 1 0.000001699 0.000002152 0.000001064 42 1 0.000001777 0.000001608 0.000000676 43 1 0.000000433 -0.000000561 -0.000000498 44 1 -0.000001918 -0.000001062 -0.000000232 45 1 -0.000001836 -0.000000727 -0.000000083 46 1 0.000002979 -0.000000322 -0.000000971 47 1 0.000003007 -0.000001914 -0.000002097 48 1 0.000002944 -0.000000803 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000035 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 50 DE= -8.69D-11 DEPred=-5.15D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00325 0.00374 0.00403 0.00841 Eigenvalues --- 0.00999 0.01201 0.01427 0.01638 0.01665 Eigenvalues --- 0.01810 0.01883 0.02036 0.02064 0.02120 Eigenvalues --- 0.02126 0.02144 0.02170 0.02185 0.02190 Eigenvalues --- 0.02192 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02235 0.02242 0.02259 0.02303 0.02474 Eigenvalues --- 0.02502 0.02528 0.03152 0.03509 0.04155 Eigenvalues --- 0.04594 0.04880 0.05029 0.05452 0.05525 Eigenvalues --- 0.05644 0.05839 0.05893 0.06240 0.07041 Eigenvalues --- 0.07378 0.08294 0.08676 0.09354 0.12586 Eigenvalues --- 0.14776 0.15255 0.15686 0.15895 0.15987 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16027 0.16063 0.16211 0.16485 0.18388 Eigenvalues --- 0.19078 0.19954 0.21463 0.22004 0.22169 Eigenvalues --- 0.22764 0.23002 0.23306 0.23514 0.23783 Eigenvalues --- 0.24098 0.24739 0.24909 0.24971 0.25002 Eigenvalues --- 0.25106 0.25431 0.25785 0.25931 0.26806 Eigenvalues --- 0.27462 0.27732 0.29234 0.30512 0.30717 Eigenvalues --- 0.30932 0.33099 0.33888 0.34431 0.34502 Eigenvalues --- 0.34613 0.34654 0.34726 0.35008 0.35296 Eigenvalues --- 0.35360 0.35391 0.35401 0.35435 0.35473 Eigenvalues --- 0.35657 0.35897 0.35932 0.36227 0.36930 Eigenvalues --- 0.40325 0.41121 0.41434 0.42334 0.42528 Eigenvalues --- 0.42969 0.43794 0.45387 0.45942 0.46492 Eigenvalues --- 0.46552 0.46912 0.47127 0.47291 0.47470 Eigenvalues --- 0.47753 0.47890 0.48566 0.50063 0.50718 Eigenvalues --- 0.51984 0.52770 0.54064 0.55883 0.59036 Eigenvalues --- 0.64152 0.67300 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.08109729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61938756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 -0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 -0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 -0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 -0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 -0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 -0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 -0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 -0.00000 0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96261 -0.00000 0.00000 0.00000 0.00000 1.96261 A9 2.01258 -0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A11 2.14980 -0.00000 0.00000 -0.00000 -0.00000 2.14980 A12 1.92779 -0.00000 0.00000 0.00000 0.00000 1.92779 A13 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A14 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21162 A15 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A16 1.90727 0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.91830 0.00000 0.00000 0.00000 0.00000 1.91830 A20 1.89895 -0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A22 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A23 1.87128 0.00000 0.00000 -0.00000 -0.00000 1.87128 A24 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A25 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A26 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A27 1.93818 -0.00000 0.00000 -0.00000 -0.00000 1.93818 A28 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A31 1.91048 0.00000 0.00000 -0.00000 -0.00000 1.91048 A32 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A33 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A34 1.93110 -0.00000 0.00000 -0.00000 -0.00000 1.93110 A35 1.92768 -0.00000 0.00000 0.00000 0.00000 1.92768 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89307 0.00000 0.00000 0.00000 0.00000 1.89307 A38 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A39 1.98143 0.00000 0.00000 -0.00000 -0.00000 1.98143 A40 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2.09530 A59 2.09515 0.00000 0.00000 -0.00000 -0.00000 2.09515 A60 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A61 2.09069 0.00000 0.00000 0.00000 0.00000 2.09069 A62 2.10254 -0.00000 0.00000 -0.00000 -0.00000 2.10254 A63 2.10677 -0.00000 0.00000 0.00000 0.00000 2.10677 A64 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A65 2.09517 0.00000 0.00000 -0.00000 -0.00000 2.09517 A66 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A67 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A68 2.04640 -0.00000 0.00000 -0.00000 -0.00000 2.04640 A69 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A70 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A71 2.10267 -0.00000 0.00000 -0.00000 -0.00000 2.10267 A72 2.07231 -0.00000 0.00000 -0.00000 -0.00000 2.07231 A73 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A75 2.06458 0.00000 0.00000 -0.00000 -0.00000 2.06458 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12072 -0.00000 0.00000 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0.00113 D121 3.13145 0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.941860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996041 7.975365 6.694658 2 9 0 -2.036653 10.788279 2.824824 3 9 0 2.442087 9.510207 0.036102 4 8 0 1.048090 8.396545 4.482552 5 7 0 1.087743 11.140171 5.107578 6 7 0 2.084968 10.850272 5.968424 7 7 0 2.744836 12.432035 4.489424 8 7 0 -0.526546 7.362013 6.472482 9 7 0 3.815087 4.284359 11.924584 10 6 0 3.051682 11.652148 5.558101 11 6 0 1.500536 12.074885 4.231078 12 6 0 -0.147762 10.400166 5.136146 13 6 0 -0.088379 9.166229 4.192634 14 6 0 -1.387541 8.313685 4.363321 15 6 0 -1.368871 7.090661 3.439338 16 6 0 -1.516094 7.867551 5.791409 17 6 0 -2.201067 7.295121 8.054641 18 6 0 -0.886217 7.038907 7.760700 19 6 0 3.019062 4.755542 11.219835 20 6 0 0.114869 6.460426 8.663599 21 6 0 -0.087508 6.430210 10.051250 22 6 0 0.859738 5.869545 10.893228 23 6 0 2.038455 5.333144 10.354623 24 6 0 2.256440 5.367126 8.970455 25 6 0 1.300053 5.926965 8.136894 26 6 0 0.049264 9.649099 2.757728 27 6 0 1.190355 9.339214 2.018291 28 6 0 1.331652 9.823191 0.725402 29 6 0 0.367996 10.619996 0.122751 30 6 0 -0.775744 10.936127 0.850177 31 6 0 -0.914294 10.450026 2.141074 32 1 0 4.012284 11.679177 6.053987 33 1 0 0.868791 12.458162 3.442394 34 1 0 0.877235 7.968550 5.343914 35 1 0 -2.246355 8.943791 4.116349 36 1 0 -2.738778 7.101268 8.972077 37 1 0 -0.984149 6.866131 10.480957 38 1 0 0.700680 5.851205 11.966538 39 1 0 3.170929 4.952824 8.558361 40 1 0 1.460686 5.949680 7.064381 41 1 0 1.965611 8.728220 2.463812 42 1 0 0.514318 10.982066 -0.889161 43 1 0 -1.561645 11.555056 0.430093 44 1 0 -0.969818 11.060782 4.857022 45 1 0 -0.293864 10.073089 6.167016 46 1 0 -0.484283 6.483151 3.642692 47 1 0 -2.260363 6.477203 3.593929 48 1 0 -1.340833 7.403454 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879398 0.000000 3 F 8.733003 5.428587 0.000000 4 O 4.628801 4.240766 4.791074 0.000000 5 N 5.404823 3.885440 5.496443 2.814199 0.000000 6 N 5.882954 5.183997 6.092269 3.050198 1.348908 7 N 7.594908 5.323106 5.334867 4.377690 2.190201 8 N 2.554206 5.227345 7.406382 2.740357 4.329362 9 N 9.347038 12.623371 13.058737 8.941487 10.045503 10 C 7.168364 5.840225 5.954157 3.971163 2.078977 11 C 6.564639 4.018036 5.006187 3.714584 1.346232 12 C 4.052321 3.010108 5.788765 2.423169 1.440451 13 C 4.016563 2.880577 4.878354 1.402865 2.473223 14 C 2.852518 2.985287 5.901063 2.439956 3.830140 15 C 3.745329 3.807354 5.653284 2.938593 5.021604 16 C 1.737160 4.195505 7.175588 2.927111 4.237645 17 C 1.715887 6.291278 9.526932 4.952774 5.855413 18 C 2.542588 6.304298 8.766661 4.041160 5.268391 19 C 8.186938 11.507841 12.166167 7.907757 9.047274 20 C 3.981147 7.579622 9.441971 4.701129 5.957499 21 C 4.702529 8.661015 10.779073 6.013855 6.928553 22 C 6.076964 9.883429 11.560079 6.893328 7.829766 23 C 6.761865 10.151989 11.139239 6.696750 7.883965 24 C 6.290526 9.251396 9.849987 5.547861 7.043842 25 C 4.973169 7.936251 8.931220 4.417751 6.033188 26 C 5.251160 2.377663 3.626588 2.354053 2.970442 27 C 6.422959 3.628204 2.350562 2.642243 3.577383 28 C 7.601013 4.084660 1.343934 4.028884 4.582291 29 C 7.842243 3.621030 2.353931 4.941066 5.063311 30 C 6.917643 2.347548 3.612534 4.792702 4.651847 31 C 5.585046 1.357062 4.071789 3.681068 3.644805 32 H 7.952691 6.914538 6.586721 4.693775 3.120762 33 H 6.753489 3.407566 4.771637 4.196524 2.134919 34 H 4.102051 4.773619 5.744417 0.976890 3.187373 35 H 2.854392 2.261448 6.241052 3.359606 4.113737 36 H 2.452930 7.202483 10.606413 6.014478 6.774168 37 H 4.428789 8.666452 11.305982 6.515599 7.171706 38 H 6.780156 10.744237 12.599844 7.912616 8.669966 39 H 7.116225 9.697675 9.691741 5.742637 7.384499 40 H 4.909431 7.322382 7.939597 3.580953 5.559619 41 H 6.563904 4.515783 2.594669 2.242134 3.684787 42 H 8.881282 4.509843 2.595916 5.985410 6.026167 43 H 7.356389 2.558968 4.512927 5.762754 5.391684 44 H 4.123382 2.311325 6.106279 3.363085 2.074281 45 H 3.461302 3.836542 6.737237 2.729297 2.042036 46 H 4.224940 4.648966 5.543843 2.591255 5.128839 47 H 3.521396 4.384854 6.631009 3.926752 5.936684 48 H 4.645116 3.482569 4.929559 3.326011 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386574 6.351345 0.000000 9 N 9.032185 11.082043 7.618868 0.000000 10 C 1.321327 1.358105 5.660836 9.767252 0.000000 11 C 2.204452 1.320069 5.598581 11.191044 2.084646 12 C 2.424947 3.593587 3.340605 9.959425 3.461495 13 C 3.273051 4.333668 2.940220 9.942472 4.231344 14 C 4.590092 5.835516 2.468917 10.023747 5.681508 15 C 5.697363 6.823162 3.159605 10.331899 6.696089 16 C 4.679274 6.378495 1.303317 8.881249 5.936512 17 C 5.946553 7.972491 2.304717 7.761138 7.266895 18 C 5.154289 7.278161 1.375960 6.857676 6.452944 19 C 8.099110 10.212844 6.473205 1.162902 8.922974 20 C 5.515071 7.746004 2.454642 5.390816 6.724802 21 C 6.397349 8.658983 3.724056 4.831594 7.570438 22 C 7.110733 9.361013 4.867467 3.508647 8.167416 23 C 7.048376 9.235464 5.076077 2.592518 7.997691 24 C 6.253517 8.380400 4.238449 3.511217 7.195698 25 C 5.436664 7.596537 2.857638 4.834268 6.518903 26 C 3.986912 4.243773 4.400195 11.269122 4.568239 27 C 4.322867 4.253052 5.166903 11.426960 4.620006 28 C 5.395522 4.792809 6.522210 12.738437 5.445968 29 C 6.096959 5.291567 7.192617 13.831341 6.149028 30 C 5.864085 5.279805 6.666836 13.710005 6.109535 31 C 4.878973 4.778320 5.333598 12.493981 5.371233 32 H 2.099750 2.149669 6.278058 9.443841 1.081383 33 H 3.231907 2.148604 6.090906 12.142457 3.144978 34 H 3.186370 4.913327 1.900567 8.093791 4.282871 35 H 5.081851 6.100739 3.318303 10.927943 6.122340 36 H 6.807752 8.864608 3.348124 7.720455 8.117584 37 H 6.756909 8.987941 4.064871 5.637577 7.964195 38 H 7.929962 10.168241 5.828660 3.486588 8.958025 39 H 6.531997 8.525045 4.881230 3.491882 7.341439 40 H 5.060302 7.092275 2.508809 5.651378 6.108870 41 H 4.098738 4.292847 4.913940 10.614832 4.393578 42 H 7.036390 6.000566 8.269339 14.830591 6.960921 43 H 6.668404 5.982728 7.427214 14.625170 6.898455 44 H 3.257491 3.976697 4.060430 10.897966 4.124765 45 H 2.510437 4.196741 2.738135 9.140157 3.749251 46 H 5.575107 6.821537 2.963425 9.586918 6.549073 47 H 6.606350 7.830322 3.474921 10.541322 7.671756 48 H 6.033685 6.810085 4.160852 11.277267 6.882435 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743954 2.547098 1.563262 0.000000 15 C 5.805414 3.914471 2.552469 1.532933 0.000000 16 C 5.407064 2.952259 2.506195 1.501664 2.481425 17 C 7.153156 4.730219 4.783261 3.914733 4.694185 18 C 6.596658 4.328008 4.230028 3.663136 4.348540 19 C 10.233349 8.882670 8.859566 8.893274 9.232706 20 C 7.286252 5.294662 5.229934 4.917743 5.467319 21 C 8.261879 6.318419 6.466002 6.131076 6.767234 22 C 9.126944 7.394969 7.527616 7.325556 7.875169 23 C 9.123499 7.595180 7.562147 7.517764 7.906952 24 C 8.247855 6.768574 6.539031 6.571643 6.834230 25 C 7.286461 5.577650 5.289401 5.211473 5.526696 26 C 3.187693 2.501958 1.520218 2.534890 3.003549 27 C 3.532214 3.554884 2.528410 3.632689 3.691206 28 C 4.169941 4.687882 3.803917 4.786134 4.703721 29 C 4.503077 5.044647 4.345764 5.136479 5.145159 30 C 4.231868 4.364762 3.844090 4.426475 4.673667 31 C 3.583251 3.092009 2.557180 3.118701 3.630078 32 H 3.128651 4.447953 5.157032 6.583540 7.539741 33 H 1.080752 2.852635 3.509395 4.807893 5.815257 34 H 4.299871 2.646987 1.921534 2.491966 3.072961 35 H 4.884271 2.750474 2.170751 1.093431 2.159263 36 H 8.073767 5.684228 5.842239 4.953425 5.699821 37 H 8.506807 6.461884 6.755432 6.299493 7.055695 38 H 9.960487 8.250281 8.487967 8.260350 8.861852 39 H 8.499373 7.238701 6.887340 7.047936 7.168300 40 H 6.748876 5.109992 4.581782 4.582210 4.738055 41 H 3.813095 3.795145 2.720213 3.876030 3.840836 42 H 5.327638 6.089441 5.430023 6.190791 6.117625 43 H 4.908632 5.047750 4.694009 5.099714 5.387350 44 H 2.742783 1.090917 2.192641 2.822192 4.234493 45 H 3.312841 1.091337 2.182384 2.746806 4.182193 46 H 5.962649 4.205550 2.767324 2.164726 1.092207 47 H 6.773799 4.714992 3.508108 2.174040 1.093154 48 H 5.768601 4.234667 2.813758 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611933 5.694785 0.000000 20 C 3.590198 2.535962 1.466984 4.227920 0.000000 21 C 4.717314 3.033422 2.501013 3.717644 1.402656 22 C 5.972032 4.411164 3.772068 2.451603 2.423884 23 C 6.315137 5.206997 4.265181 1.429618 2.798304 24 C 5.530865 4.942190 3.759608 2.452619 2.424003 25 C 4.147030 3.759848 2.481474 3.719106 1.402376 26 C 3.850646 6.217916 5.719961 10.216352 6.712023 27 C 4.871045 7.219250 6.525245 10.441391 7.321490 28 C 6.131770 8.519917 7.884580 11.775464 8.706533 29 C 6.577190 8.976066 8.528512 12.828299 9.503273 30 C 5.863450 8.197119 7.934473 12.654248 9.048462 31 C 4.511794 6.824916 6.573942 11.415881 7.714883 32 H 6.720149 7.863096 6.959905 8.695355 7.016785 33 H 5.681484 7.573232 7.148157 11.155385 7.987630 34 H 2.436899 4.156620 3.132867 7.031166 3.725044 35 H 2.120708 4.269696 4.331265 9.783945 5.693854 36 H 3.492678 1.080926 2.214341 6.611170 2.940942 37 H 4.824694 2.748078 2.727498 4.585437 2.162228 38 H 6.863815 5.080154 4.649511 2.670756 3.409359 39 H 6.174127 5.882043 4.631246 2.673093 3.409317 40 H 3.762965 4.024831 2.679409 4.595901 2.151647 41 H 4.892435 7.118451 6.248498 9.672635 6.856056 42 H 7.645442 10.047809 9.608855 13.844535 10.576390 43 H 6.507186 8.757262 8.636527 13.551192 9.826321 44 H 3.371679 5.091261 4.961231 9.805744 6.068761 45 H 2.549377 3.862338 3.478070 8.048775 4.410366 46 H 2.756479 4.803325 4.174734 8.524738 5.056580 47 H 2.704796 4.535467 4.423321 9.433498 5.598532 48 H 3.435122 5.728339 5.399937 10.195369 6.506735 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973419 9.007122 8.960868 7.861609 6.659894 27 C 8.638499 9.534800 9.287750 8.077537 7.006624 28 C 10.024858 10.919647 10.648098 9.417677 8.373278 29 C 10.785958 11.781841 11.637545 10.461392 9.333797 30 C 10.268237 11.366966 11.386291 10.302758 9.082780 31 C 8.911419 10.036344 10.117490 9.084595 7.830152 32 H 7.767757 8.191985 7.916035 7.171524 6.691983 33 H 8.995982 9.946099 9.995645 9.097682 8.054866 34 H 5.045417 5.933044 5.779360 4.671339 3.485338 35 H 6.797188 8.063802 8.385251 7.525294 6.151670 36 H 2.940097 4.261136 5.278224 5.287670 4.288202 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189344 8.969394 8.590503 7.329252 6.361907 42 H 11.864829 12.848419 12.675015 11.479310 10.375023 43 H 11.000172 12.151762 12.254355 11.216329 9.962907 44 H 7.014319 8.168966 8.489945 7.729605 6.501227 45 H 5.329205 6.429437 6.741131 6.042301 4.859150 46 H 6.421047 7.399539 7.262006 6.094434 4.867345 47 H 6.813259 7.961410 8.092941 7.109206 5.798091 48 H 7.821610 8.914102 8.894066 7.769116 6.492665 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387717 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540042 5.452115 6.246943 7.041468 7.110343 33 H 3.005200 3.443735 3.813051 3.827490 3.426467 34 H 3.193452 3.610614 4.997683 5.877928 5.633163 35 H 2.759198 4.045885 5.007395 5.058984 4.098777 36 H 7.272053 8.294675 9.590877 10.017189 9.193743 37 H 8.274124 9.080822 10.453612 11.100101 10.457544 38 H 9.982510 10.553369 11.938925 12.772131 12.312990 39 H 8.089941 8.120075 9.405247 10.541954 10.525790 40 H 5.850220 6.084821 7.429898 8.437538 8.275422 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727344 3.960876 4.888628 4.939369 4.013478 45 H 3.452643 4.466923 5.684709 6.104941 5.407940 46 H 3.330324 3.687843 4.792084 5.498168 5.264227 47 H 4.011799 4.751967 5.685653 6.009998 5.441899 48 H 2.666239 3.208420 3.971882 4.291512 3.895797 31 32 33 34 35 31 C 0.000000 32 H 6.410373 0.000000 33 H 2.984198 4.160383 0.000000 34 H 4.430066 4.909326 4.875702 0.000000 35 H 2.818659 7.099813 4.744381 3.494972 0.000000 36 H 7.823396 8.663102 8.502251 5.195315 5.216845 37 H 9.077601 8.229691 9.178539 5.573984 6.813081 38 H 10.968001 8.938133 10.786157 6.955104 8.937258 39 H 9.385620 7.226589 9.370329 4.968733 8.062646 40 H 7.080438 6.352848 7.471912 2.715927 5.603370 41 H 3.370850 5.078029 4.009128 3.171222 4.529681 42 H 3.392097 7.805706 4.589867 6.932836 6.068855 43 H 2.137197 7.919109 3.974491 6.554144 4.569028 44 H 2.784327 5.161054 2.708197 3.634635 2.580657 45 H 4.090871 4.597304 3.803144 2.545202 3.048404 46 H 4.263316 7.282317 6.129574 2.637100 3.063331 47 H 4.439145 8.512257 6.751773 3.889870 2.521344 48 H 3.086527 7.768246 5.615623 3.735131 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326098 0.000000 38 H 4.728565 2.464888 0.000000 39 H 6.301715 4.962036 4.304055 0.000000 40 H 4.754047 4.300012 4.961698 2.480046 0.000000 41 H 8.193642 8.743174 10.008949 7.269796 5.398191 42 H 11.085452 12.184659 13.843029 11.518030 9.459353 43 H 9.705017 11.105827 13.066813 11.491539 9.196114 44 H 5.978348 7.015978 8.970812 8.255474 6.074796 45 H 4.762110 5.419517 7.242091 6.628759 4.570144 46 H 5.819550 6.867198 8.431482 6.313975 3.971832 47 H 5.435330 7.015066 8.902822 7.514536 5.115518 48 H 6.733429 8.114331 9.911778 8.023836 5.638292 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956667 2.525543 0.000000 44 H 4.448038 5.935273 4.493581 0.000000 45 H 4.541764 7.160239 6.059355 1.774411 0.000000 46 H 3.525914 6.463368 6.099649 4.760781 4.392735 47 H 4.919664 6.934748 6.023508 4.926469 4.839245 48 H 3.562681 5.197693 4.597260 4.425897 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738607 0.0661334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3306793163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763013372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000005 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2196 1150. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000147 -0.000003328 -0.000002231 2 9 -0.000000395 -0.000001544 -0.000000959 3 9 0.000002481 0.000003163 0.000001582 4 8 0.000000724 0.000000913 0.000000374 5 7 -0.000002197 0.000000669 0.000000999 6 7 -0.000002394 0.000001445 0.000001741 7 7 -0.000003001 0.000002213 0.000002394 8 7 0.000000532 -0.000001024 -0.000000906 9 7 -0.000000236 0.000001654 0.000001236 10 6 -0.000002876 0.000002574 0.000002358 11 6 -0.000002279 0.000001551 0.000001582 12 6 -0.000001463 -0.000000365 0.000000091 13 6 0.000000265 -0.000000129 -0.000000087 14 6 0.000000896 -0.000001266 -0.000001137 15 6 0.000002539 -0.000001114 -0.000001404 16 6 0.000000163 -0.000001691 -0.000001385 17 6 -0.000000611 -0.000002826 -0.000001842 18 6 -0.000000180 -0.000001656 -0.000001044 19 6 -0.000000363 0.000001198 0.000000703 20 6 -0.000000139 -0.000000933 -0.000000563 21 6 -0.000001004 -0.000001430 -0.000000675 22 6 -0.000000927 -0.000000796 -0.000000325 23 6 -0.000000146 0.000000380 0.000000407 24 6 0.000000616 0.000000905 0.000000605 25 6 0.000000732 0.000000221 0.000000007 26 6 0.000000673 0.000000365 0.000000049 27 6 0.000001415 0.000001556 0.000000723 28 6 0.000001893 0.000001943 0.000000877 29 6 0.000001447 0.000001258 0.000000514 30 6 0.000000712 0.000000045 -0.000000149 31 6 0.000000358 -0.000000382 -0.000000354 32 1 -0.000003259 0.000003171 0.000003038 33 1 -0.000002287 0.000000926 0.000001242 34 1 0.000000550 0.000000494 0.000000264 35 1 0.000000479 -0.000002033 -0.000001529 36 1 -0.000000901 -0.000003568 -0.000002254 37 1 -0.000001664 -0.000002294 -0.000001224 38 1 -0.000001683 -0.000001127 -0.000000397 39 1 0.000001242 0.000001842 0.000000964 40 1 0.000001288 0.000000638 0.000000079 41 1 0.000001710 0.000002165 0.000001093 42 1 0.000001791 0.000001612 0.000000668 43 1 0.000000431 -0.000000566 -0.000000498 44 1 -0.000001914 -0.000001022 -0.000000240 45 1 -0.000001846 -0.000000763 0.000000001 46 1 0.000002994 -0.000000328 -0.000000984 47 1 0.000003036 -0.000001909 -0.000002104 48 1 0.000002947 -0.000000808 -0.000001298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001507 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 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= 2.18D-11 DEPred=-4.94D-12 R=-4.42D+00 Trust test=-4.42D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00267 0.00314 0.00347 0.00416 0.00838 Eigenvalues --- 0.01020 0.01207 0.01435 0.01621 0.01664 Eigenvalues --- 0.01808 0.01884 0.02034 0.02064 0.02121 Eigenvalues --- 0.02125 0.02148 0.02171 0.02181 0.02190 Eigenvalues --- 0.02193 0.02200 0.02217 0.02218 0.02223 Eigenvalues --- 0.02239 0.02242 0.02274 0.02301 0.02480 Eigenvalues --- 0.02502 0.02524 0.03151 0.03525 0.04208 Eigenvalues --- 0.04581 0.04891 0.05052 0.05447 0.05533 Eigenvalues --- 0.05651 0.05875 0.05929 0.06235 0.07101 Eigenvalues --- 0.07384 0.08294 0.08576 0.09355 0.12572 Eigenvalues --- 0.14685 0.15174 0.15676 0.15899 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16028 0.16060 0.16201 0.16481 0.18411 Eigenvalues --- 0.19100 0.19899 0.21543 0.21992 0.22174 Eigenvalues --- 0.22863 0.23032 0.23283 0.23510 0.23760 Eigenvalues --- 0.24024 0.24749 0.24910 0.24975 0.24997 Eigenvalues --- 0.25116 0.25445 0.25755 0.25910 0.26819 Eigenvalues --- 0.27338 0.27663 0.29240 0.30534 0.30645 Eigenvalues --- 0.30945 0.33136 0.33887 0.34430 0.34504 Eigenvalues --- 0.34601 0.34658 0.34729 0.35012 0.35296 Eigenvalues --- 0.35360 0.35391 0.35402 0.35435 0.35475 Eigenvalues --- 0.35657 0.35893 0.35932 0.36247 0.36952 Eigenvalues --- 0.40195 0.41147 0.41206 0.42335 0.42577 Eigenvalues --- 0.42962 0.43799 0.45387 0.45956 0.46492 Eigenvalues --- 0.46548 0.46910 0.47144 0.47296 0.47508 Eigenvalues --- 0.47788 0.47927 0.48561 0.49930 0.50735 Eigenvalues --- 0.52001 0.52760 0.54081 0.55867 0.59012 Eigenvalues --- 0.64229 0.67393 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.61088667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66828914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 -0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R18 2.93750 0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95414 0.00000 0.00000 -0.00000 -0.00000 2.95413 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 -0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04265 -0.00000 0.00000 0.00000 0.00000 2.04265 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70158 R33 2.65064 0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 0.00000 0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 -0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 0.00000 0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A16 1.90727 -0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 -0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 0.00000 0.00000 -0.00000 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2.09530 A59 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A60 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A61 2.09069 0.00000 0.00000 -0.00000 -0.00000 2.09069 A62 2.10254 -0.00000 0.00000 0.00000 0.00000 2.10254 A63 2.10677 -0.00000 0.00000 -0.00000 -0.00000 2.10677 A64 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08121 A65 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A66 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A67 2.13707 -0.00000 0.00000 -0.00000 -0.00000 2.13707 A68 2.04640 0.00000 0.00000 -0.00000 -0.00000 2.04640 A69 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A70 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A71 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A72 2.07231 0.00000 0.00000 0.00000 0.00000 2.07231 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13413 -0.00000 0.00000 -0.00000 -0.00000 2.13413 A75 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12072 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14024 D85 0.00691 -0.00000 0.00000 0.00000 0.00000 0.00691 D86 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D87 -3.11351 0.00000 0.00000 0.00000 0.00000 -3.11351 D88 0.01761 0.00000 0.00000 0.00000 0.00000 0.01761 D89 3.14004 0.00000 0.00000 0.00000 0.00000 3.14005 D90 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D91 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D92 -3.12929 0.00000 0.00000 0.00000 0.00000 -3.12929 D93 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D94 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D95 -0.00526 0.00000 0.00000 -0.00000 -0.00000 -0.00526 D96 3.13927 0.00000 0.00000 -0.00000 -0.00000 3.13927 D97 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13426 0.00000 0.00000 -0.00000 -0.00000 -3.13426 D99 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D100 0.00437 0.00000 0.00000 -0.00000 -0.00000 0.00437 D101 -3.10117 0.00000 0.00000 -0.00000 -0.00000 -3.10118 D102 0.03027 -0.00000 0.00000 -0.00000 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-0.00000 0.00113 D121 3.13145 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D122 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.889252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996028 7.975391 6.694664 2 9 0 -2.036656 10.788266 2.824815 3 9 0 2.442102 9.510216 0.036113 4 8 0 1.048096 8.396555 4.482562 5 7 0 1.087724 11.140184 5.107582 6 7 0 2.084945 10.850301 5.968437 7 7 0 2.744807 12.432063 4.489434 8 7 0 -0.526543 7.362002 6.472475 9 7 0 3.815074 4.284314 11.924569 10 6 0 3.051653 11.652186 5.558118 11 6 0 1.500513 12.074899 4.231081 12 6 0 -0.147775 10.400168 5.136147 13 6 0 -0.088378 9.166231 4.192636 14 6 0 -1.387534 8.313679 4.363317 15 6 0 -1.368850 7.090650 3.439338 16 6 0 -1.516090 7.867548 5.791405 17 6 0 -2.201053 7.295150 8.054649 18 6 0 -0.886210 7.038914 7.760699 19 6 0 3.019053 4.755507 11.219822 20 6 0 0.114874 6.460425 8.663596 21 6 0 -0.087476 6.430260 10.051252 22 6 0 0.859766 5.869585 10.893227 23 6 0 2.038450 5.333122 10.354614 24 6 0 2.256409 5.367054 8.970440 25 6 0 1.300027 5.926904 8.136882 26 6 0 0.049269 9.649099 2.757730 27 6 0 1.190364 9.339220 2.018297 28 6 0 1.331663 9.823194 0.725407 29 6 0 0.368003 10.619990 0.122750 30 6 0 -0.775742 10.936116 0.850172 31 6 0 -0.914293 10.450017 2.141069 32 1 0 4.012250 11.679228 6.054012 33 1 0 0.868770 12.458166 3.442391 34 1 0 0.877236 7.968550 5.343917 35 1 0 -2.246352 8.943777 4.116338 36 1 0 -2.738760 7.101310 8.972091 37 1 0 -0.984091 6.866232 10.480964 38 1 0 0.700731 5.851285 11.966541 39 1 0 3.170874 4.952704 8.558340 40 1 0 1.460637 5.949582 7.064364 41 1 0 1.965624 8.728233 2.463823 42 1 0 0.514326 10.982059 -0.889162 43 1 0 -1.561646 11.555038 0.430084 44 1 0 -0.969836 11.060776 4.857020 45 1 0 -0.293876 10.073089 6.167015 46 1 0 -0.484260 6.483147 3.642701 47 1 0 -2.260340 6.477189 3.593926 48 1 0 -1.340807 7.403440 2.392296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879384 0.000000 3 F 8.732999 5.428586 0.000000 4 O 4.628792 4.240766 4.791076 0.000000 5 N 5.404792 3.885437 5.496447 2.814199 0.000000 6 N 5.882924 5.183994 6.092279 3.050205 1.348908 7 N 7.594877 5.323102 5.334875 4.377693 2.190201 8 N 2.554206 5.227346 7.406379 2.740355 4.329371 9 N 9.347035 12.623377 13.058733 8.941486 10.045531 10 C 7.168334 5.840222 5.954170 3.971171 2.078977 11 C 6.564609 4.018031 5.006191 3.714584 1.346232 12 C 4.052292 3.010107 5.788767 2.423168 1.440450 13 C 4.016550 2.880576 4.878355 1.402865 2.473223 14 C 2.852520 2.985285 5.901061 2.439955 3.830139 15 C 3.745347 3.807357 5.653283 2.938594 5.021605 16 C 1.737160 4.195502 7.175586 2.927109 4.237642 17 C 1.715888 6.291267 9.526927 4.952764 5.855386 18 C 2.542588 6.304293 8.766655 4.041153 5.268383 19 C 8.186935 11.507845 12.166162 7.907755 9.047299 20 C 3.981146 7.579621 9.441965 4.701123 5.957501 21 C 4.702530 8.660999 10.779050 6.013830 6.928517 22 C 6.076965 9.883418 11.560057 6.893307 7.829743 23 C 6.761863 10.151993 11.139233 6.696747 7.883984 24 C 6.290523 9.251413 9.849999 5.547878 7.043900 25 C 4.973166 7.936267 8.931233 4.417771 6.033243 26 C 5.251151 2.377663 3.626588 2.354053 2.970442 27 C 6.422953 3.628204 2.350562 2.642245 3.577386 28 C 7.601008 4.084661 1.343934 4.028886 4.582295 29 C 7.842236 3.621030 2.353931 4.941067 5.063314 30 C 6.917634 2.347548 3.612534 4.792703 4.651848 31 C 5.585036 1.357063 4.071788 3.681068 3.644804 32 H 7.952661 6.914535 6.586736 4.693784 3.120762 33 H 6.753460 3.407560 4.771636 4.196522 2.134919 34 H 4.102041 4.773619 5.744418 0.976891 3.187385 35 H 2.854392 2.261447 6.241049 3.359607 4.113737 36 H 2.452932 7.202471 10.606407 6.014467 6.774135 37 H 4.428791 8.666421 11.305944 6.515558 7.171633 38 H 6.780158 10.744218 12.599812 7.912586 8.669922 39 H 7.116222 9.697704 9.691769 5.742671 7.384589 40 H 4.909424 7.322410 7.939629 3.581002 5.559713 41 H 6.563900 4.515783 2.594669 2.242136 3.684790 42 H 8.881276 4.509844 2.595915 5.985412 6.026170 43 H 7.356378 2.558967 4.512927 5.762755 5.391684 44 H 4.123347 2.311324 6.106284 3.363085 2.074281 45 H 3.461268 3.836542 6.737238 2.729293 2.042036 46 H 4.224956 4.648970 5.543846 2.591257 5.128841 47 H 3.521425 4.384855 6.631007 3.926753 5.936684 48 H 4.645133 3.482574 4.929555 3.326010 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386588 6.351354 0.000000 9 N 9.032222 11.082081 7.618867 0.000000 10 C 1.321327 1.358105 5.660850 9.767295 0.000000 11 C 2.204452 1.320068 5.598589 11.191075 2.084646 12 C 2.424946 3.593586 3.340612 9.959444 3.461495 13 C 3.273056 4.333669 2.940221 9.942476 4.231349 14 C 4.590095 5.835515 2.468915 10.023744 5.681511 15 C 5.697369 6.823164 3.159594 10.331879 6.696095 16 C 4.679274 6.378493 1.303317 8.881248 5.936513 17 C 5.946525 7.972463 2.304718 7.761134 7.266867 18 C 5.154283 7.278153 1.375960 6.857675 6.452938 19 C 8.099143 10.212877 6.473204 1.162902 8.923012 20 C 5.515077 7.746008 2.454642 5.390815 6.724809 21 C 6.397308 8.658942 3.724052 4.831594 7.570396 22 C 7.110707 9.360986 4.867464 3.508646 8.167388 23 C 7.048402 9.235488 5.076076 2.592518 7.997720 24 C 6.253593 8.380472 4.238451 3.511216 7.195779 25 C 5.436735 7.596602 2.857641 4.834267 6.518978 26 C 3.986917 4.243774 4.400194 11.269124 4.568243 27 C 4.322875 4.253057 5.166901 11.426959 4.620016 28 C 5.395530 4.792815 6.522208 12.738436 5.445978 29 C 6.096965 5.291572 7.192615 13.831342 6.149035 30 C 5.864088 5.279806 6.666835 13.710008 6.109539 31 C 4.878975 4.778319 5.333598 12.493985 5.371235 32 H 2.099750 2.149670 6.278073 9.443890 1.081383 33 H 3.231907 2.148604 6.090911 12.142484 3.144978 34 H 3.186389 4.913340 1.900563 8.093792 4.282890 35 H 5.081854 6.100739 3.318303 10.927944 6.122342 36 H 6.807716 8.864572 3.348125 7.720449 8.117546 37 H 6.756825 8.987857 4.064863 5.637578 7.964107 38 H 7.929909 10.168186 5.828656 3.486587 8.957967 39 H 6.532113 8.525160 4.881234 3.491881 7.341568 40 H 5.060421 7.092385 2.508814 5.651379 6.108994 41 H 4.098748 4.292853 4.913937 10.614829 4.393590 42 H 7.036396 6.000571 8.269336 14.830591 6.960928 43 H 6.668406 5.982728 7.427212 14.625175 6.898457 44 H 3.257489 3.976697 4.060435 10.897984 4.124764 45 H 2.510435 4.196741 2.738144 9.140176 3.749249 46 H 5.575114 6.821542 2.963410 9.586891 6.549082 47 H 6.606354 7.830323 3.474909 10.541298 7.671761 48 H 6.033689 6.810086 4.160842 11.277246 6.882440 11 12 13 14 15 11 C 0.000000 12 C 2.518078 0.000000 13 C 3.314575 1.554459 0.000000 14 C 4.743952 2.547098 1.563261 0.000000 15 C 5.805415 3.914472 2.552470 1.532933 0.000000 16 C 5.407061 2.952256 2.506193 1.501664 2.481425 17 C 7.153130 4.730195 4.783250 3.914734 4.694196 18 C 6.596650 4.328001 4.230022 3.663135 4.348537 19 C 10.233375 8.882685 8.859568 8.893270 9.232687 20 C 7.286255 5.294663 5.229931 4.917741 5.467311 21 C 8.261843 6.318391 6.465981 6.131070 6.767233 22 C 9.126920 7.394951 7.527601 7.325550 7.875163 23 C 9.123519 7.595192 7.562149 7.517761 7.906936 24 C 8.247914 6.768614 6.539050 6.571644 6.834206 25 C 7.286516 5.577691 5.289421 5.211475 5.526674 26 C 3.187692 2.501959 1.520219 2.534889 3.003550 27 C 3.532216 3.554886 2.528410 3.632687 3.691206 28 C 4.169945 4.687884 3.803918 4.786132 4.703721 29 C 4.503079 5.044650 4.345765 5.136477 5.145159 30 C 4.231868 4.364764 3.844090 4.426472 4.673667 31 C 3.583250 3.092010 2.557180 3.118699 3.630079 32 H 3.128652 4.447952 5.157037 6.583544 7.539749 33 H 1.080752 2.852635 3.509393 4.807888 5.815254 34 H 4.299882 2.646995 1.921535 2.491962 3.072952 35 H 4.884270 2.750475 2.170751 1.093430 2.159263 36 H 8.073735 5.684200 5.842226 4.953427 5.699835 37 H 8.506733 6.461826 6.755395 6.299481 7.055699 38 H 9.960440 8.250248 8.487942 8.260342 8.861850 39 H 8.499468 7.238764 6.887373 7.047940 7.168270 40 H 6.748970 5.110061 4.581823 4.582214 4.738021 41 H 3.813097 3.795146 2.720213 3.876029 3.840836 42 H 5.327641 6.089443 5.430023 6.190788 6.117624 43 H 4.908630 5.047750 4.694009 5.099711 5.387350 44 H 2.742785 1.090917 2.192642 2.822190 4.234493 45 H 3.312841 1.091337 2.182383 2.746805 4.182192 46 H 5.962651 4.205551 2.767326 2.164726 1.092207 47 H 6.773798 4.714991 3.508108 2.174040 1.093154 48 H 5.768601 4.234669 2.813758 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371450 0.000000 19 C 7.727873 6.611930 5.694783 0.000000 20 C 3.590197 2.535961 1.466984 4.227918 0.000000 21 C 4.717311 3.033425 2.501013 3.717644 1.402656 22 C 5.972029 4.411165 3.772068 2.451602 2.423883 23 C 6.315136 5.206994 4.265180 1.429617 2.798303 24 C 5.530866 4.942185 3.759607 2.452618 2.424002 25 C 4.147032 3.759843 2.481473 3.719105 1.402377 26 C 3.850644 6.217908 5.719955 10.216353 6.712020 27 C 4.871043 7.219244 6.525240 10.441388 7.321485 28 C 6.131769 8.519911 7.884574 11.775461 8.706529 29 C 6.577187 8.976059 8.528506 12.828298 9.503268 30 C 5.863447 8.197111 7.934467 12.654250 9.048459 31 C 4.511791 6.824907 6.573937 11.415884 7.714881 32 H 6.720150 7.863068 6.959900 8.695398 7.016793 33 H 5.681479 7.573208 7.148149 11.155407 7.987631 34 H 2.436894 4.156609 3.132858 7.031165 3.725038 35 H 2.120708 4.269697 4.331265 9.783945 5.693855 36 H 3.492678 1.080926 2.214340 6.611164 2.940939 37 H 4.824688 2.748085 2.727497 4.585437 2.162227 38 H 6.863812 5.080158 4.649511 2.670755 3.409358 39 H 6.174129 5.882037 4.631246 2.673092 3.409317 40 H 3.762967 4.024822 2.679406 4.595901 2.151647 41 H 4.892434 7.118445 6.248492 9.672631 6.856050 42 H 7.645439 10.047802 9.608849 13.844533 10.576385 43 H 6.507183 8.757253 8.636522 13.551195 9.826318 44 H 3.371672 5.091235 4.961222 9.805759 6.068760 45 H 2.549372 3.862309 3.478061 8.048791 4.410367 46 H 2.756478 4.803333 4.174727 8.524711 5.056567 47 H 2.704797 4.535485 4.423321 9.433476 5.598525 48 H 3.435122 5.728349 5.399934 10.195349 6.506726 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791480 2.429045 1.401640 0.000000 25 C 2.417301 2.791873 2.411676 1.386693 0.000000 26 C 7.973399 9.007106 8.960868 7.861625 6.659911 27 C 8.638477 9.534781 9.287747 8.077552 7.006640 28 C 10.024836 10.919628 10.648095 9.417691 8.373293 29 C 10.785937 11.781823 11.637543 10.461407 9.333811 30 C 10.268219 11.366951 11.386292 10.302773 9.082795 31 C 8.911400 10.036329 10.117491 9.084612 7.830168 32 H 7.767711 8.191954 7.916067 7.171616 6.692065 33 H 8.995949 9.946077 9.995661 9.097733 8.054913 34 H 5.045394 5.933026 5.779358 4.671356 3.485358 35 H 6.797184 8.063799 8.385252 7.525298 6.151674 36 H 2.940102 4.261138 5.278219 5.287661 4.288193 37 H 1.085653 2.136136 3.391482 3.876862 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876700 3.410805 2.157243 1.085246 2.150991 40 H 3.398412 3.876550 3.397004 2.146093 1.084714 41 H 8.189321 8.969373 8.590499 7.329266 6.361923 42 H 11.864809 12.848401 12.675012 11.479324 10.375037 43 H 11.000154 12.151748 12.254356 11.216344 9.962921 44 H 7.014291 8.168948 8.489956 7.729641 6.501263 45 H 5.329174 6.429418 6.741144 6.042343 4.859193 46 H 6.421040 7.399527 7.261983 6.094402 4.867314 47 H 6.813267 7.961410 8.092922 7.109172 5.798058 48 H 7.821606 8.914093 8.894048 7.769093 6.492644 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397245 1.386328 32 H 5.540048 5.452126 6.246955 7.041477 7.110348 33 H 3.005195 3.443732 3.813050 3.827489 3.426464 34 H 3.193453 3.610614 4.997684 5.877928 5.633163 35 H 2.759197 4.045883 5.007392 5.058981 4.098774 36 H 7.272043 8.294667 9.590870 10.017181 9.193734 37 H 8.274087 9.080785 10.453575 11.100065 10.457510 38 H 9.982485 10.553340 11.938896 12.772104 12.312966 39 H 8.089971 8.120105 9.405276 10.541983 10.525819 40 H 5.850255 6.084857 7.429932 8.437569 8.275451 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166026 43 H 3.412563 3.873736 3.384928 2.166175 1.084981 44 H 2.727348 3.960880 4.888633 4.939374 4.013483 45 H 3.452643 4.466923 5.684710 6.104943 5.407942 46 H 3.330328 3.687846 4.792087 5.498171 5.264230 47 H 4.011799 4.751967 5.685652 6.009996 5.441897 48 H 2.666240 3.208418 3.971879 4.291511 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410375 0.000000 33 H 2.984193 4.160383 0.000000 34 H 4.430066 4.909346 4.875708 0.000000 35 H 2.818657 7.099816 4.744378 3.494971 0.000000 36 H 7.823386 8.663062 8.502221 5.195303 5.216846 37 H 9.077567 8.229596 9.178471 5.573947 6.813072 38 H 10.967978 8.938069 10.786114 6.955078 8.937253 39 H 9.385649 7.226735 9.370410 4.968764 8.062654 40 H 7.080469 6.352982 7.471992 2.715976 5.603377 41 H 3.370850 5.078043 4.009125 3.171222 4.529680 42 H 3.392097 7.805715 4.589866 6.932836 6.068852 43 H 2.137196 7.919111 3.974488 6.554144 4.569024 44 H 2.784331 5.161052 2.708200 3.634640 2.580657 45 H 4.090872 4.597301 3.803146 2.545207 3.048407 46 H 4.263319 7.282327 6.129573 2.637088 3.063331 47 H 4.439144 8.512263 6.751769 3.889860 2.521342 48 H 3.086529 7.768253 5.615619 3.735121 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326117 0.000000 38 H 4.728572 2.464890 0.000000 39 H 6.301704 4.962037 4.304054 0.000000 40 H 4.754033 4.300011 4.961699 2.480049 0.000000 41 H 8.193635 8.743135 10.008918 7.269828 5.398231 42 H 11.085445 12.184623 13.843001 11.518058 9.459382 43 H 9.705008 11.105794 13.066790 11.491567 9.196141 44 H 5.978317 7.015921 8.970779 8.255532 6.074856 45 H 4.762077 5.419454 7.242056 6.628822 4.570215 46 H 5.819561 6.867199 8.431475 6.313935 3.971787 47 H 5.435354 7.015088 8.902830 7.514489 5.115465 48 H 6.733443 8.114332 9.911772 8.023807 5.638263 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525544 0.000000 44 H 4.448042 5.935279 4.493584 0.000000 45 H 4.541763 7.160241 6.059356 1.774411 0.000000 46 H 3.525918 6.463371 6.099652 4.760782 4.392732 47 H 4.919665 6.934746 6.023506 4.926467 4.839243 48 H 3.562678 5.197692 4.597261 4.425900 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738605 0.0661336 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3308074482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2764294487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000007 0.000014 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2614 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1608 1392. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000186 -0.000003352 -0.000002154 2 9 -0.000000129 -0.000001645 -0.000001199 3 9 0.000002730 0.000003079 0.000001378 4 8 0.000000894 0.000000768 0.000000143 5 7 -0.000002054 0.000001157 0.000000904 6 7 -0.000002200 0.000001589 0.000001692 7 7 -0.000002821 0.000002777 0.000002382 8 7 0.000000280 -0.000001113 -0.000000638 9 7 -0.000000315 0.000001702 0.000001125 10 6 -0.000003042 0.000001926 0.000002547 11 6 -0.000002504 0.000001005 0.000001650 12 6 -0.000001720 -0.000000919 0.000000050 13 6 0.000000545 0.000000623 -0.000000244 14 6 0.000000397 -0.000002186 -0.000000939 15 6 0.000002703 -0.000000732 -0.000001164 16 6 0.000000402 -0.000001424 -0.000001424 17 6 -0.000000574 -0.000002775 -0.000002170 18 6 -0.000000006 -0.000001719 -0.000000803 19 6 0.000000009 0.000001014 0.000001123 20 6 0.000000014 -0.000000978 -0.000000776 21 6 -0.000001059 -0.000001384 -0.000000939 22 6 -0.000000910 -0.000000825 -0.000000266 23 6 -0.000000352 0.000000472 0.000000207 24 6 0.000000704 0.000000940 0.000000558 25 6 0.000000364 0.000000408 0.000000044 26 6 0.000000532 0.000000264 0.000000148 27 6 0.000001640 0.000001560 0.000000604 28 6 0.000001517 0.000002029 0.000001322 29 6 0.000001567 0.000001242 0.000000358 30 6 0.000000786 0.000000024 -0.000000083 31 6 -0.000000015 -0.000000219 -0.000000009 32 1 -0.000003165 0.000003249 0.000002981 33 1 -0.000002285 0.000000952 0.000001195 34 1 0.000000539 0.000000566 0.000000319 35 1 0.000000473 -0.000001869 -0.000001546 36 1 -0.000000960 -0.000003580 -0.000002290 37 1 -0.000001687 -0.000002388 -0.000001175 38 1 -0.000001723 -0.000001169 -0.000000347 39 1 0.000001270 0.000001864 0.000000940 40 1 0.000001386 0.000000619 0.000000169 41 1 0.000001661 0.000002123 0.000001068 42 1 0.000001731 0.000001622 0.000000693 43 1 0.000000447 -0.000000560 -0.000000568 44 1 -0.000001934 -0.000000970 -0.000000293 45 1 -0.000001817 -0.000000605 0.000000001 46 1 0.000002944 -0.000000325 -0.000001022 47 1 0.000003000 -0.000001974 -0.000002159 48 1 0.000002922 -0.000000866 -0.000001390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003580 RMS 0.000001519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000091 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= 3.46D-11 DEPred=-1.89D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00322 0.00342 0.00404 0.00844 Eigenvalues --- 0.01006 0.01201 0.01434 0.01643 0.01666 Eigenvalues --- 0.01811 0.01884 0.02039 0.02064 0.02120 Eigenvalues --- 0.02125 0.02145 0.02171 0.02186 0.02189 Eigenvalues --- 0.02191 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02236 0.02243 0.02263 0.02304 0.02476 Eigenvalues --- 0.02503 0.02527 0.03160 0.03515 0.04164 Eigenvalues --- 0.04595 0.04888 0.05014 0.05449 0.05524 Eigenvalues --- 0.05644 0.05853 0.05905 0.06227 0.07019 Eigenvalues --- 0.07381 0.08297 0.08669 0.09368 0.12590 Eigenvalues --- 0.14753 0.15271 0.15682 0.15897 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16026 0.16062 0.16215 0.16504 0.18435 Eigenvalues --- 0.19079 0.19947 0.21498 0.22000 0.22181 Eigenvalues --- 0.22755 0.23002 0.23304 0.23516 0.23784 Eigenvalues --- 0.24138 0.24742 0.24907 0.24966 0.25004 Eigenvalues --- 0.25122 0.25447 0.25774 0.25921 0.26784 Eigenvalues --- 0.27389 0.27836 0.29240 0.30541 0.30760 Eigenvalues --- 0.30942 0.33136 0.33891 0.34430 0.34500 Eigenvalues --- 0.34618 0.34647 0.34713 0.35009 0.35296 Eigenvalues --- 0.35360 0.35391 0.35403 0.35435 0.35471 Eigenvalues --- 0.35656 0.35894 0.35933 0.36234 0.36982 Eigenvalues --- 0.40345 0.40981 0.41281 0.42334 0.42624 Eigenvalues --- 0.42979 0.43755 0.45387 0.45956 0.46486 Eigenvalues --- 0.46540 0.46902 0.47116 0.47292 0.47456 Eigenvalues --- 0.47755 0.47907 0.48513 0.49806 0.50712 Eigenvalues --- 0.52066 0.52774 0.54065 0.55912 0.59038 Eigenvalues --- 0.64198 0.67305 1.26274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.06613420D-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= 2.63752791D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95413 0.00000 0.00000 0.00000 0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 -0.00000 0.00000 -0.00000 -0.00000 2.77220 R32 2.70158 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64872 0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.03027 D103 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D104 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D105 -0.03106 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D106 3.09919 -0.00000 0.00000 -0.00000 -0.00000 3.09919 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D110 0.00108 -0.00000 0.00000 0.00000 0.00000 0.00108 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D113 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D114 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D117 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D118 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D119 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D120 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D121 3.13144 0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.595159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996041 7.975366 6.694658 2 9 0 -2.036654 10.788278 2.824823 3 9 0 2.442089 9.510210 0.036103 4 8 0 1.048090 8.396542 4.482550 5 7 0 1.087745 11.140169 5.107577 6 7 0 2.084971 10.850268 5.968421 7 7 0 2.744837 12.432033 4.489422 8 7 0 -0.526546 7.362012 6.472482 9 7 0 3.815088 4.284362 11.924585 10 6 0 3.051684 11.652145 5.558098 11 6 0 1.500536 12.074884 4.231078 12 6 0 -0.147761 10.400164 5.136146 13 6 0 -0.088380 9.166228 4.192633 14 6 0 -1.387542 8.313685 4.363321 15 6 0 -1.368873 7.090660 3.439338 16 6 0 -1.516094 7.867551 5.791409 17 6 0 -2.201067 7.295123 8.054641 18 6 0 -0.886218 7.038907 7.760700 19 6 0 3.019063 4.755544 11.219836 20 6 0 0.114869 6.460426 8.663600 21 6 0 -0.087510 6.430206 10.051250 22 6 0 0.859736 5.869542 10.893228 23 6 0 2.038455 5.333145 10.354624 24 6 0 2.256442 5.367132 8.970456 25 6 0 1.300055 5.926969 8.136895 26 6 0 0.049263 9.649099 2.757728 27 6 0 1.190355 9.339215 2.018291 28 6 0 1.331653 9.823193 0.725403 29 6 0 0.367997 10.619998 0.122751 30 6 0 -0.775744 10.936128 0.850177 31 6 0 -0.914295 10.450025 2.141074 32 1 0 4.012287 11.679173 6.053983 33 1 0 0.868790 12.458163 3.442396 34 1 0 0.877235 7.968549 5.343913 35 1 0 -2.246356 8.943791 4.116349 36 1 0 -2.738779 7.101271 8.972078 37 1 0 -0.984154 6.866123 10.480958 38 1 0 0.700676 5.851199 11.966538 39 1 0 3.170933 4.952833 8.558363 40 1 0 1.460690 5.949687 7.064382 41 1 0 1.965612 8.728220 2.463812 42 1 0 0.514318 10.982069 -0.889160 43 1 0 -1.561645 11.555056 0.430093 44 1 0 -0.969817 11.060781 4.857022 45 1 0 -0.293862 10.073087 6.167015 46 1 0 -0.484285 6.483150 3.642692 47 1 0 -2.260365 6.477203 3.593928 48 1 0 -1.340835 7.403454 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879397 0.000000 3 F 8.733004 5.428587 0.000000 4 O 4.628801 4.240767 4.791073 0.000000 5 N 5.404823 3.885442 5.496440 2.814199 0.000000 6 N 5.882955 5.183998 6.092264 3.050197 1.348908 7 N 7.594907 5.323108 5.334862 4.377692 2.190201 8 N 2.554206 5.227345 7.406384 2.740358 4.329362 9 N 9.347038 12.623370 13.058737 8.941487 10.045501 10 C 7.168364 5.840226 5.954151 3.971164 2.078977 11 C 6.564638 4.018037 5.006185 3.714586 1.346231 12 C 4.052320 3.010110 5.788763 2.423169 1.440451 13 C 4.016562 2.880577 4.878354 1.402865 2.473223 14 C 2.852518 2.985286 5.901065 2.439956 3.830140 15 C 3.745329 3.807353 5.653287 2.938593 5.021604 16 C 1.737160 4.195505 7.175589 2.927111 4.237645 17 C 1.715887 6.291277 9.526933 4.952775 5.855412 18 C 2.542588 6.304298 8.766662 4.041162 5.268391 19 C 8.186938 11.507840 12.166167 7.907757 9.047272 20 C 3.981147 7.579622 9.441972 4.701130 5.957498 21 C 4.702529 8.661016 10.779075 6.013858 6.928556 22 C 6.076965 9.883430 11.560081 6.893330 7.829768 23 C 6.761866 10.151989 11.139240 6.696751 7.883963 24 C 6.290526 9.251395 9.849986 5.547860 7.043838 25 C 4.973169 7.936249 8.931220 4.417750 6.033183 26 C 5.251160 2.377663 3.626588 2.354052 2.970442 27 C 6.422959 3.628204 2.350562 2.642242 3.577381 28 C 7.601014 4.084660 1.343934 4.028883 4.582288 29 C 7.842244 3.621030 2.353932 4.941065 5.063309 30 C 6.917643 2.347548 3.612534 4.792702 4.651846 31 C 5.585046 1.357062 4.071789 3.681067 3.644805 32 H 7.952691 6.914539 6.586713 4.693775 3.120762 33 H 6.753488 3.407568 4.771637 4.196526 2.134919 34 H 4.102052 4.773619 5.744417 0.976891 3.187373 35 H 2.854392 2.261448 6.241054 3.359607 4.113737 36 H 2.452930 7.202481 10.606414 6.014479 6.774167 37 H 4.428789 8.666455 11.305986 6.515604 7.171712 38 H 6.780156 10.744239 12.599847 7.912619 8.669970 39 H 7.116226 9.697673 9.691739 5.742634 7.384492 40 H 4.909432 7.322379 7.939595 3.580949 5.559611 41 H 6.563905 4.515783 2.594669 2.242133 3.684785 42 H 8.881283 4.509843 2.595916 5.985410 6.026165 43 H 7.356388 2.558968 4.512927 5.762754 5.391683 44 H 4.123381 2.311327 6.106277 3.363085 2.074281 45 H 3.461301 3.836544 6.737235 2.729297 2.042036 46 H 4.224941 4.648966 5.543847 2.591255 5.128839 47 H 3.521397 4.384853 6.631012 3.926752 5.936684 48 H 4.645116 3.482568 4.929563 3.326011 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386574 6.351346 0.000000 9 N 9.032182 11.082041 7.618868 0.000000 10 C 1.321327 1.358105 5.660836 9.767249 0.000000 11 C 2.204452 1.320068 5.598582 11.191042 2.084646 12 C 2.424947 3.593587 3.340605 9.959423 3.461495 13 C 3.273051 4.333668 2.940220 9.942472 4.231344 14 C 4.590092 5.835516 2.468917 10.023747 5.681508 15 C 5.697363 6.823163 3.159606 10.331901 6.696089 16 C 4.679274 6.378495 1.303317 8.881250 5.936512 17 C 5.946553 7.972490 2.304717 7.761138 7.266895 18 C 5.154289 7.278161 1.375960 6.857677 6.452944 19 C 8.099108 10.212842 6.473205 1.162902 8.922972 20 C 5.515071 7.746004 2.454642 5.390817 6.724802 21 C 6.397353 8.658987 3.724056 4.831594 7.570443 22 C 7.110736 9.361016 4.867468 3.508646 8.167420 23 C 7.048375 9.235463 5.076077 2.592518 7.997690 24 C 6.253511 8.380396 4.238449 3.511217 7.195692 25 C 5.436658 7.596533 2.857637 4.834268 6.518898 26 C 3.986911 4.243773 4.400195 11.269122 4.568238 27 C 4.322863 4.253050 5.166904 11.426960 4.620003 28 C 5.395518 4.792805 6.522211 12.738437 5.445963 29 C 6.096956 5.291564 7.192618 13.831341 6.149024 30 C 5.864083 5.279803 6.666837 13.710005 6.109534 31 C 4.878973 4.778320 5.333598 12.493981 5.371232 32 H 2.099750 2.149669 6.278059 9.443838 1.081383 33 H 3.231907 2.148604 6.090907 12.142456 3.144978 34 H 3.186368 4.913327 1.900568 8.093791 4.282871 35 H 5.081851 6.100739 3.318302 10.927942 6.122340 36 H 6.807752 8.864607 3.348124 7.720457 8.117583 37 H 6.756917 8.987949 4.064872 5.637577 7.964203 38 H 7.929967 10.168246 5.828660 3.486589 8.958030 39 H 6.531987 8.525038 4.881229 3.491882 7.341429 40 H 5.060292 7.092268 2.508808 5.651378 6.108861 41 H 4.098734 4.292845 4.913941 10.614832 4.393574 42 H 7.036386 6.000562 8.269340 14.830590 6.960916 43 H 6.668403 5.982727 7.427214 14.625170 6.898454 44 H 3.257491 3.976696 4.060430 10.897964 4.124765 45 H 2.510437 4.196741 2.738135 9.140154 3.749251 46 H 5.575106 6.821539 2.963426 9.586920 6.549074 47 H 6.606349 7.830323 3.474922 10.541325 7.671756 48 H 6.033684 6.810085 4.160853 11.277269 6.882434 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314576 1.554458 0.000000 14 C 4.743955 2.547098 1.563262 0.000000 15 C 5.805415 3.914471 2.552469 1.532933 0.000000 16 C 5.407064 2.952259 2.506195 1.501664 2.481425 17 C 7.153155 4.730218 4.783261 3.914733 4.694185 18 C 6.596658 4.328008 4.230029 3.663136 4.348541 19 C 10.233347 8.882668 8.859566 8.893274 9.232708 20 C 7.286252 5.294661 5.229935 4.917743 5.467321 21 C 8.261882 6.318421 6.466004 6.131077 6.767235 22 C 9.126946 7.394970 7.527618 7.325556 7.875170 23 C 9.123498 7.595178 7.562148 7.517764 7.906954 24 C 8.247851 6.768570 6.539030 6.571643 6.834232 25 C 7.286457 5.577646 5.289400 5.211473 5.526698 26 C 3.187693 2.501957 1.520218 2.534891 3.003549 27 C 3.532213 3.554883 2.528409 3.632690 3.691209 28 C 4.169939 4.687880 3.803917 4.786135 4.703724 29 C 4.503075 5.044647 4.345764 5.136480 5.145161 30 C 4.231868 4.364762 3.844090 4.426475 4.673668 31 C 3.583252 3.092009 2.557180 3.118701 3.630078 32 H 3.128651 4.447953 5.157032 6.583540 7.539741 33 H 1.080752 2.852635 3.509397 4.807894 5.815259 34 H 4.299872 2.646987 1.921534 2.491966 3.072962 35 H 4.884271 2.750474 2.170751 1.093431 2.159263 36 H 8.073766 5.684227 5.842238 4.953425 5.699821 37 H 8.506813 6.461889 6.755436 6.299494 7.055695 38 H 9.960491 8.250284 8.487969 8.260351 8.861853 39 H 8.499367 7.238696 6.887337 7.047935 7.168302 40 H 6.748870 5.109986 4.581778 4.582209 4.738058 41 H 3.813094 3.795143 2.720212 3.876031 3.840839 42 H 5.327636 6.089439 5.430023 6.190792 6.117628 43 H 4.908631 5.047750 4.694009 5.099714 5.387351 44 H 2.742783 1.090917 2.192641 2.822192 4.234493 45 H 3.312840 1.091337 2.182384 2.746806 4.182193 46 H 5.962651 4.205550 2.767324 2.164726 1.092207 47 H 6.773800 4.714992 3.508108 2.174040 1.093154 48 H 5.768602 4.234667 2.813757 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611934 5.694785 0.000000 20 C 3.590198 2.535963 1.466984 4.227920 0.000000 21 C 4.717315 3.033422 2.501013 3.717644 1.402656 22 C 5.972032 4.411164 3.772068 2.451602 2.423884 23 C 6.315137 5.206997 4.265181 1.429618 2.798305 24 C 5.530865 4.942191 3.759608 2.452619 2.424003 25 C 4.147030 3.759849 2.481474 3.719106 1.402376 26 C 3.850646 6.217916 5.719961 10.216352 6.712023 27 C 4.871045 7.219251 6.525246 10.441391 7.321491 28 C 6.131771 8.519917 7.884581 11.775464 8.706534 29 C 6.577191 8.976066 8.528513 12.828299 9.503273 30 C 5.863450 8.197119 7.934473 12.654248 9.048462 31 C 4.511794 6.824916 6.573943 11.415881 7.714883 32 H 6.720149 7.863097 6.959906 8.695353 7.016786 33 H 5.681484 7.573230 7.148157 11.155384 7.987629 34 H 2.436899 4.156621 3.132868 7.031166 3.725045 35 H 2.120708 4.269696 4.331265 9.783944 5.693854 36 H 3.492678 1.080926 2.214341 6.611171 2.940943 37 H 4.824695 2.748077 2.727498 4.585436 2.162228 38 H 6.863815 5.080154 4.649511 2.670756 3.409359 39 H 6.174126 5.882044 4.631246 2.673094 3.409317 40 H 3.762965 4.024832 2.679409 4.595900 2.151647 41 H 4.892436 7.118452 6.248499 9.672635 6.856057 42 H 7.645443 10.047809 9.608856 13.844535 10.576390 43 H 6.507187 8.757262 8.636528 13.551192 9.826321 44 H 3.371678 5.091260 4.961230 9.805741 6.068759 45 H 2.549377 3.862337 3.478069 8.048772 4.410365 46 H 2.756479 4.803326 4.174735 8.524740 5.056582 47 H 2.704797 4.535468 4.423322 9.433501 5.598534 48 H 3.435122 5.728340 5.399938 10.195371 6.506736 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973421 9.007124 8.960869 7.861607 6.659892 27 C 8.638502 9.534802 9.287751 8.077536 7.006624 28 C 10.024860 10.919649 10.648099 9.417676 8.373278 29 C 10.785960 11.781842 11.637545 10.461391 9.333796 30 C 10.268239 11.366968 11.386291 10.302757 9.082778 31 C 8.911420 10.036345 10.117490 9.084594 7.830150 32 H 7.767762 8.191989 7.916034 7.171518 6.691978 33 H 8.995985 9.946101 9.995644 9.097679 8.054862 34 H 5.045420 5.933046 5.779361 4.671338 3.485337 35 H 6.797189 8.063802 8.385251 7.525293 6.151669 36 H 2.940096 4.261136 5.278225 5.287672 4.288204 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189347 8.969396 8.590504 7.329251 6.361906 42 H 11.864831 12.848421 12.675015 11.479310 10.375022 43 H 11.000174 12.151764 12.254355 11.216328 9.962906 44 H 7.014321 8.168966 8.489943 7.729601 6.501223 45 H 5.329207 6.429438 6.741129 6.042297 4.859145 46 H 6.421048 7.399540 7.262008 6.094437 4.867347 47 H 6.813260 7.961411 8.092943 7.109209 5.798094 48 H 7.821611 8.914103 8.894067 7.769118 6.492666 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387717 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540041 5.452111 6.246937 7.041463 7.110341 33 H 3.005202 3.443736 3.813051 3.827490 3.426467 34 H 3.193452 3.610614 4.997683 5.877927 5.633163 35 H 2.759199 4.045886 5.007396 5.058985 4.098778 36 H 7.272052 8.294675 9.590877 10.017189 9.193742 37 H 8.274127 9.080826 10.453616 11.100105 10.457547 38 H 9.982513 10.553372 11.938927 12.772134 12.312992 39 H 8.089938 8.120072 9.405244 10.541952 10.525787 40 H 5.850217 6.084819 7.429896 8.437536 8.275419 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727344 3.960875 4.888626 4.939368 4.013478 45 H 3.452643 4.466922 5.684707 6.104940 5.407940 46 H 3.330325 3.687845 4.792087 5.498170 5.264228 47 H 4.011799 4.751970 5.685656 6.010000 5.441900 48 H 2.666240 3.208423 3.971885 4.291515 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410372 0.000000 33 H 2.984200 4.160382 0.000000 34 H 4.430066 4.909325 4.875703 0.000000 35 H 2.818659 7.099813 4.744382 3.494972 0.000000 36 H 7.823395 8.663102 8.502248 5.195316 5.216844 37 H 9.077604 8.229700 9.178544 5.573988 6.813083 38 H 10.968003 8.938140 10.786160 6.955107 8.937258 39 H 9.385617 7.226579 9.370323 4.968730 8.062645 40 H 7.080435 6.352839 7.471907 2.715923 5.603369 41 H 3.370851 5.078024 4.009129 3.171221 4.529682 42 H 3.392097 7.805701 4.589866 6.932835 6.068857 43 H 2.137197 7.919107 3.974492 6.554144 4.569028 44 H 2.784328 5.161054 2.708195 3.634634 2.580657 45 H 4.090871 4.597304 3.803144 2.545202 3.048405 46 H 4.263316 7.282317 6.129577 2.637101 3.063331 47 H 4.439145 8.512257 6.751774 3.889871 2.521344 48 H 3.086527 7.768245 5.615624 3.735131 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326096 0.000000 38 H 4.728565 2.464888 0.000000 39 H 6.301717 4.962036 4.304055 0.000000 40 H 4.754049 4.300012 4.961698 2.480046 0.000000 41 H 8.193642 8.743177 10.008952 7.269794 5.398189 42 H 11.085452 12.184663 13.843031 11.518028 9.459351 43 H 9.705017 11.105830 13.066815 11.491537 9.196111 44 H 5.978346 7.015982 8.970814 8.255468 6.074791 45 H 4.762109 5.419522 7.242093 6.628752 4.570137 46 H 5.819551 6.867199 8.431483 6.313978 3.971835 47 H 5.435332 7.015066 8.902822 7.514540 5.115523 48 H 6.733430 8.114332 9.911779 8.023837 5.638294 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956667 2.525543 0.000000 44 H 4.448037 5.935272 4.493581 0.000000 45 H 4.541762 7.160238 6.059355 1.774411 0.000000 46 H 3.525917 6.463371 6.099650 4.760781 4.392735 47 H 4.919667 6.934751 6.023509 4.926469 4.839245 48 H 3.562683 5.197696 4.597261 4.425897 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738607 0.0661334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307106240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763326472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000007 -0.000015 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2043 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1608 1392. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000231 -0.000003289 -0.000002279 2 9 -0.000000462 -0.000001515 -0.000000894 3 9 0.000002437 0.000003167 0.000001606 4 8 0.000000599 0.000000885 0.000000572 5 7 -0.000002214 0.000000598 0.000001052 6 7 -0.000002457 0.000001522 0.000001642 7 7 -0.000002979 0.000002293 0.000002382 8 7 0.000000492 -0.000001013 -0.000000802 9 7 -0.000000250 0.000001655 0.000001232 10 6 -0.000002794 0.000002492 0.000002441 11 6 -0.000002398 0.000001472 0.000001559 12 6 -0.000001468 -0.000000311 0.000000114 13 6 0.000000258 -0.000000170 -0.000000060 14 6 0.000001012 -0.000001180 -0.000001128 15 6 0.000002565 -0.000001125 -0.000001430 16 6 0.000000211 -0.000001753 -0.000001332 17 6 -0.000000496 -0.000002893 -0.000001780 18 6 -0.000000154 -0.000001598 -0.000001244 19 6 -0.000000295 0.000001146 0.000000749 20 6 -0.000000174 -0.000000930 -0.000000569 21 6 -0.000000949 -0.000001434 -0.000000665 22 6 -0.000000972 -0.000000770 -0.000000326 23 6 -0.000000203 0.000000431 0.000000382 24 6 0.000000558 0.000000942 0.000000517 25 6 0.000000750 0.000000168 0.000000031 26 6 0.000000709 0.000000366 0.000000033 27 6 0.000001387 0.000001557 0.000000737 28 6 0.000001914 0.000001946 0.000000815 29 6 0.000001446 0.000001256 0.000000523 30 6 0.000000724 0.000000045 -0.000000158 31 6 0.000000471 -0.000000413 -0.000000433 32 1 -0.000003223 0.000003179 0.000003044 33 1 -0.000002266 0.000000930 0.000001233 34 1 0.000000601 0.000000518 0.000000150 35 1 0.000000456 -0.000002033 -0.000001548 36 1 -0.000000909 -0.000003589 -0.000002237 37 1 -0.000001677 -0.000002288 -0.000001229 38 1 -0.000001671 -0.000001144 -0.000000402 39 1 0.000001257 0.000001845 0.000000989 40 1 0.000001281 0.000000662 0.000000103 41 1 0.000001695 0.000002179 0.000001080 42 1 0.000001794 0.000001604 0.000000673 43 1 0.000000421 -0.000000564 -0.000000489 44 1 -0.000001903 -0.000001045 -0.000000232 45 1 -0.000001836 -0.000000755 -0.000000056 46 1 0.000002979 -0.000000314 -0.000000981 47 1 0.000003016 -0.000001924 -0.000002091 48 1 0.000002951 -0.000000813 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003589 RMS 0.000001507 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 0.000000043 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= -1.59D-11 DEPred=-2.60D-11 R= 6.13D-01 Trust test= 6.13D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00265 0.00320 0.00364 0.00416 0.00837 Eigenvalues --- 0.01014 0.01204 0.01435 0.01621 0.01664 Eigenvalues --- 0.01808 0.01883 0.02033 0.02064 0.02122 Eigenvalues --- 0.02125 0.02147 0.02171 0.02182 0.02190 Eigenvalues --- 0.02194 0.02200 0.02217 0.02218 0.02224 Eigenvalues --- 0.02239 0.02242 0.02272 0.02302 0.02481 Eigenvalues --- 0.02506 0.02525 0.03155 0.03523 0.04194 Eigenvalues --- 0.04582 0.04891 0.05043 0.05445 0.05532 Eigenvalues --- 0.05648 0.05864 0.05919 0.06238 0.07088 Eigenvalues --- 0.07387 0.08294 0.08597 0.09352 0.12577 Eigenvalues --- 0.14699 0.15170 0.15701 0.15898 0.15985 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16027 0.16060 0.16205 0.16499 0.18353 Eigenvalues --- 0.19099 0.19903 0.21553 0.21989 0.22154 Eigenvalues --- 0.22844 0.23023 0.23287 0.23514 0.23749 Eigenvalues --- 0.24004 0.24753 0.24911 0.24973 0.25000 Eigenvalues --- 0.25132 0.25452 0.25775 0.25921 0.26845 Eigenvalues --- 0.27325 0.27713 0.29235 0.30511 0.30680 Eigenvalues --- 0.30946 0.33123 0.33884 0.34431 0.34504 Eigenvalues --- 0.34606 0.34655 0.34718 0.35011 0.35298 Eigenvalues --- 0.35360 0.35391 0.35405 0.35436 0.35471 Eigenvalues --- 0.35658 0.35887 0.35933 0.36236 0.36956 Eigenvalues --- 0.40244 0.41144 0.41219 0.42333 0.42658 Eigenvalues --- 0.42969 0.43813 0.45387 0.45968 0.46494 Eigenvalues --- 0.46563 0.46902 0.47142 0.47302 0.47492 Eigenvalues --- 0.47811 0.47917 0.48566 0.50036 0.50731 Eigenvalues --- 0.51970 0.52766 0.54101 0.55892 0.59023 Eigenvalues --- 0.64219 0.67414 1.26257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.76903353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64581574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 -0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 -0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R18 2.93750 0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 -0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 -0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 -0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04265 0.00000 0.00000 0.00000 0.00000 2.04266 R31 2.77220 0.00000 0.00000 -0.00000 -0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 -0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A5 2.25571 0.00000 0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 0.00000 0.00000 0.00000 0.00000 1.78470 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96261 A9 2.01258 -0.00000 0.00000 -0.00000 -0.00000 2.01258 A10 2.12078 0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 -0.00000 0.00000 -0.00000 -0.00000 1.92779 A13 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A14 2.21162 -0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A16 1.90727 -0.00000 0.00000 0.00000 0.00000 1.90727 A17 1.86244 -0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 -0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A22 1.92993 0.00000 0.00000 0.00000 0.00000 1.92993 A23 1.87128 0.00000 0.00000 0.00000 0.00000 1.87128 A24 1.91228 -0.00000 0.00000 -0.00000 -0.00000 1.91228 A25 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A26 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A27 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A28 1.91453 -0.00000 0.00000 -0.00000 -0.00000 1.91453 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91477 0.00000 0.00000 -0.00000 -0.00000 1.91477 A31 1.91048 -0.00000 0.00000 -0.00000 -0.00000 1.91048 A32 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A33 1.91921 -0.00000 0.00000 -0.00000 -0.00000 1.91921 A34 1.93110 0.00000 0.00000 -0.00000 -0.00000 1.93110 A35 1.92768 -0.00000 0.00000 -0.00000 -0.00000 1.92768 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89307 0.00000 0.00000 0.00000 0.00000 1.89307 A38 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A39 1.98143 0.00000 0.00000 0.00000 0.00000 1.98143 A40 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A41 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A42 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A43 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A44 2.24635 -0.00000 0.00000 -0.00000 -0.00000 2.24635 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08340 -0.00000 0.00000 0.00000 0.00000 2.08340 A47 2.20931 -0.00000 0.00000 -0.00000 -0.00000 2.20931 A48 2.11640 0.00000 0.00000 0.00000 0.00000 2.11640 A49 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A50 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A51 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10732 A52 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A53 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A54 2.08960 0.00000 0.00000 -0.00000 -0.00000 2.08960 A55 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A56 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A57 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A58 2.09530 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12072 A78 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A79 2.12051 0.00000 0.00000 0.00000 0.00000 2.12051 A80 2.08078 -0.00000 0.00000 -0.00000 -0.00000 2.08078 A81 2.08417 -0.00000 0.00000 -0.00000 -0.00000 2.08417 A82 2.05378 0.00000 0.00000 -0.00000 -0.00000 2.05378 A83 2.14518 0.00000 0.00000 0.00000 0.00000 2.14518 A84 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 A85 3.14356 0.00000 0.00000 0.00000 0.00000 3.14356 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D3 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D4 -3.10773 -0.00000 0.00000 0.00000 0.00000 -3.10772 D5 1.24368 -0.00000 0.00000 0.00001 0.00001 1.24369 D6 -0.87013 0.00000 0.00000 0.00001 0.00001 -0.87012 D7 -2.97545 0.00000 0.00000 0.00001 0.00001 -2.97544 D8 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D9 3.05715 0.00000 0.00000 0.00000 0.00000 3.05716 D10 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 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-0.00000 0.00113 D121 3.13145 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D122 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.627202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996030 7.975387 6.694663 2 9 0 -2.036655 10.788268 2.824817 3 9 0 2.442099 9.510214 0.036110 4 8 0 1.048095 8.396554 4.482560 5 7 0 1.087728 11.140183 5.107581 6 7 0 2.084949 10.850297 5.968435 7 7 0 2.744812 12.432059 4.489432 8 7 0 -0.526543 7.362004 6.472477 9 7 0 3.815075 4.284319 11.924571 10 6 0 3.051658 11.652181 5.558115 11 6 0 1.500517 12.074897 4.231080 12 6 0 -0.147772 10.400168 5.136146 13 6 0 -0.088378 9.166231 4.192636 14 6 0 -1.387535 8.313680 4.363318 15 6 0 -1.368853 7.090652 3.439339 16 6 0 -1.516090 7.867549 5.791406 17 6 0 -2.201055 7.295145 8.054647 18 6 0 -0.886211 7.038913 7.760699 19 6 0 3.019054 4.755512 11.219825 20 6 0 0.114873 6.460425 8.663597 21 6 0 -0.087481 6.430251 10.051252 22 6 0 0.859761 5.869578 10.893228 23 6 0 2.038451 5.333125 10.354616 24 6 0 2.256414 5.367066 8.970443 25 6 0 1.300031 5.926915 8.136884 26 6 0 0.049268 9.649099 2.757729 27 6 0 1.190363 9.339219 2.018295 28 6 0 1.331661 9.823193 0.725405 29 6 0 0.368001 10.619991 0.122750 30 6 0 -0.775743 10.936117 0.850172 31 6 0 -0.914293 10.450018 2.141070 32 1 0 4.012256 11.679221 6.054008 33 1 0 0.868774 12.458165 3.442390 34 1 0 0.877237 7.968551 5.343917 35 1 0 -2.246352 8.943779 4.116340 36 1 0 -2.738763 7.101303 8.972088 37 1 0 -0.984101 6.866214 10.480963 38 1 0 0.700722 5.851270 11.966540 39 1 0 3.170883 4.952724 8.558344 40 1 0 1.460646 5.949599 7.064367 41 1 0 1.965622 8.728230 2.463820 42 1 0 0.514323 10.982059 -0.889162 43 1 0 -1.561646 11.555041 0.430085 44 1 0 -0.969833 11.060777 4.857019 45 1 0 -0.293874 10.073090 6.167015 46 1 0 -0.484264 6.483147 3.642700 47 1 0 -2.260343 6.477191 3.593926 48 1 0 -1.340811 7.403443 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879386 0.000000 3 F 8.732999 5.428586 0.000000 4 O 4.628794 4.240766 4.791075 0.000000 5 N 5.404798 3.885437 5.496448 2.814199 0.000000 6 N 5.882929 5.183994 6.092278 3.050204 1.348908 7 N 7.594882 5.323102 5.334875 4.377693 2.190201 8 N 2.554206 5.227346 7.406380 2.740356 4.329370 9 N 9.347035 12.623376 13.058735 8.941487 10.045529 10 C 7.168339 5.840222 5.954169 3.971170 2.078977 11 C 6.564614 4.018031 5.006191 3.714584 1.346232 12 C 4.052297 3.010107 5.788767 2.423168 1.440450 13 C 4.016552 2.880576 4.878355 1.402865 2.473223 14 C 2.852520 2.985285 5.901061 2.439955 3.830139 15 C 3.745344 3.807356 5.653283 2.938594 5.021605 16 C 1.737160 4.195502 7.175587 2.927110 4.237642 17 C 1.715888 6.291269 9.526928 4.952766 5.855391 18 C 2.542588 6.304294 8.766656 4.041154 5.268385 19 C 8.186935 11.507845 12.166164 7.907756 9.047296 20 C 3.981146 7.579621 9.441966 4.701124 5.957502 21 C 4.702529 8.661001 10.779054 6.013835 6.928524 22 C 6.076965 9.883420 11.560062 6.893311 7.829748 23 C 6.761863 10.151992 11.139235 6.696748 7.883982 24 C 6.290523 9.251410 9.849998 5.547876 7.043891 25 C 4.973166 7.936265 8.931232 4.417768 6.033234 26 C 5.251153 2.377663 3.626588 2.354053 2.970443 27 C 6.422954 3.628204 2.350562 2.642245 3.577386 28 C 7.601009 4.084660 1.343934 4.028886 4.582295 29 C 7.842237 3.621030 2.353931 4.941067 5.063314 30 C 6.917635 2.347548 3.612534 4.792703 4.651848 31 C 5.585037 1.357063 4.071788 3.681068 3.644804 32 H 7.952666 6.914535 6.586736 4.693783 3.120762 33 H 6.753465 3.407561 4.771637 4.196522 2.134919 34 H 4.102043 4.773619 5.744418 0.976891 3.187383 35 H 2.854392 2.261447 6.241050 3.359607 4.113737 36 H 2.452932 7.202473 10.606408 6.014469 6.774142 37 H 4.428790 8.666426 11.305951 6.515566 7.171647 38 H 6.780157 10.744221 12.599819 7.912591 8.669931 39 H 7.116222 9.697699 9.691766 5.742666 7.384575 40 H 4.909426 7.322405 7.939624 3.580993 5.559697 41 H 6.563901 4.515783 2.594669 2.242136 3.684790 42 H 8.881276 4.509844 2.595915 5.985412 6.026170 43 H 7.356379 2.558967 4.512927 5.762755 5.391684 44 H 4.123354 2.311324 6.106283 3.363085 2.074281 45 H 3.461274 3.836542 6.737238 2.729293 2.042036 46 H 4.224953 4.648969 5.543846 2.591257 5.128841 47 H 3.521419 4.384854 6.631007 3.926753 5.936684 48 H 4.645130 3.482573 4.929555 3.326010 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386586 6.351353 0.000000 9 N 9.032218 11.082077 7.618867 0.000000 10 C 1.321327 1.358105 5.660847 9.767290 0.000000 11 C 2.204452 1.320068 5.598588 11.191072 2.084646 12 C 2.424946 3.593586 3.340612 9.959442 3.461495 13 C 3.273055 4.333669 2.940221 9.942476 4.231348 14 C 4.590095 5.835515 2.468916 10.023744 5.681510 15 C 5.697368 6.823164 3.159596 10.331882 6.696094 16 C 4.679274 6.378493 1.303317 8.881248 5.936513 17 C 5.946530 7.972468 2.304718 7.761134 7.266872 18 C 5.154285 7.278155 1.375960 6.857675 6.452939 19 C 8.099139 10.212873 6.473204 1.162902 8.923007 20 C 5.515077 7.746008 2.454642 5.390815 6.724808 21 C 6.397316 8.658950 3.724053 4.831594 7.570404 22 C 7.110713 9.360992 4.867465 3.508646 8.167394 23 C 7.048399 9.235486 5.076076 2.592518 7.997717 24 C 6.253581 8.380460 4.238451 3.511216 7.195767 25 C 5.436724 7.596592 2.857641 4.834267 6.518966 26 C 3.986916 4.243774 4.400194 11.269124 4.568243 27 C 4.322875 4.253057 5.166902 11.426961 4.620015 28 C 5.395530 4.792815 6.522208 12.738437 5.445978 29 C 6.096965 5.291572 7.192615 13.831343 6.149035 30 C 5.864088 5.279806 6.666835 13.710008 6.109539 31 C 4.878975 4.778320 5.333598 12.493985 5.371235 32 H 2.099750 2.149670 6.278070 9.443884 1.081383 33 H 3.231907 2.148604 6.090910 12.142481 3.144978 34 H 3.186385 4.913338 1.900564 8.093792 4.282887 35 H 5.081853 6.100739 3.318303 10.927943 6.122342 36 H 6.807722 8.864579 3.348125 7.720450 8.117553 37 H 6.756841 8.987873 4.064865 5.637578 7.964123 38 H 7.929920 10.168198 5.828656 3.486588 8.957979 39 H 6.532094 8.525141 4.881233 3.491881 7.341547 40 H 5.060401 7.092366 2.508813 5.651378 6.108973 41 H 4.098747 4.292853 4.913938 10.614831 4.393589 42 H 7.036396 6.000571 8.269337 14.830592 6.960928 43 H 6.668406 5.982728 7.427213 14.625175 6.898457 44 H 3.257489 3.976697 4.060435 10.897982 4.124764 45 H 2.510435 4.196741 2.738143 9.140174 3.749249 46 H 5.575113 6.821542 2.963413 9.586895 6.549081 47 H 6.606353 7.830323 3.474912 10.541302 7.671761 48 H 6.033689 6.810086 4.160844 11.277249 6.882439 11 12 13 14 15 11 C 0.000000 12 C 2.518078 0.000000 13 C 3.314575 1.554459 0.000000 14 C 4.743952 2.547098 1.563261 0.000000 15 C 5.805415 3.914472 2.552470 1.532933 0.000000 16 C 5.407061 2.952257 2.506193 1.501664 2.481425 17 C 7.153135 4.730200 4.783252 3.914734 4.694193 18 C 6.596652 4.328003 4.230023 3.663135 4.348538 19 C 10.233372 8.882684 8.859569 8.893271 9.232690 20 C 7.286255 5.294664 5.229932 4.917742 5.467312 21 C 8.261850 6.318397 6.465985 6.131071 6.767233 22 C 9.126925 7.394955 7.527604 7.325551 7.875164 23 C 9.123517 7.595191 7.562149 7.517761 7.906939 24 C 8.247905 6.768608 6.539047 6.571643 6.834210 25 C 7.286508 5.577684 5.289418 5.211474 5.526678 26 C 3.187692 2.501958 1.520219 2.534889 3.003550 27 C 3.532216 3.554886 2.528410 3.632687 3.691206 28 C 4.169945 4.687884 3.803918 4.786132 4.703721 29 C 4.503079 5.044649 4.345765 5.136477 5.145158 30 C 4.231869 4.364763 3.844090 4.426472 4.673667 31 C 3.583250 3.092009 2.557180 3.118699 3.630078 32 H 3.128652 4.447952 5.157036 6.583543 7.539748 33 H 1.080752 2.852635 3.509393 4.807889 5.815254 34 H 4.299880 2.646994 1.921535 2.491963 3.072954 35 H 4.884270 2.750475 2.170751 1.093430 2.159263 36 H 8.073741 5.684206 5.842229 4.953427 5.699832 37 H 8.506747 6.461837 6.755402 6.299483 7.055698 38 H 9.960450 8.250255 8.487947 8.260343 8.861850 39 H 8.499452 7.238754 6.887368 7.047939 7.168275 40 H 6.748954 5.110050 4.581816 4.582214 4.738027 41 H 3.813097 3.795146 2.720213 3.876029 3.840836 42 H 5.327641 6.089443 5.430023 6.190789 6.117624 43 H 4.908631 5.047750 4.694009 5.099711 5.387350 44 H 2.742784 1.090917 2.192641 2.822191 4.234493 45 H 3.312841 1.091337 2.182383 2.746805 4.182192 46 H 5.962651 4.205551 2.767326 2.164726 1.092207 47 H 6.773798 4.714992 3.508108 2.174040 1.093154 48 H 5.768601 4.234668 2.813757 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371450 0.000000 19 C 7.727873 6.611930 5.694783 0.000000 20 C 3.590197 2.535961 1.466984 4.227918 0.000000 21 C 4.717312 3.033424 2.501013 3.717644 1.402656 22 C 5.972030 4.411165 3.772068 2.451602 2.423884 23 C 6.315136 5.206994 4.265180 1.429617 2.798303 24 C 5.530866 4.942186 3.759607 2.452618 2.424002 25 C 4.147031 3.759844 2.481473 3.719105 1.402377 26 C 3.850644 6.217909 5.719956 10.216354 6.712020 27 C 4.871043 7.219245 6.525241 10.441390 7.321486 28 C 6.131769 8.519912 7.884575 11.775463 8.706530 29 C 6.577188 8.976060 8.528507 12.828299 9.503269 30 C 5.863447 8.197112 7.934468 12.654250 9.048459 31 C 4.511791 6.824909 6.573938 11.415884 7.714881 32 H 6.720149 7.863073 6.959901 8.695393 7.016792 33 H 5.681480 7.573212 7.148151 11.155405 7.987631 34 H 2.436895 4.156611 3.132860 7.031166 3.725039 35 H 2.120708 4.269697 4.331265 9.783945 5.693854 36 H 3.492678 1.080926 2.214341 6.611165 2.940940 37 H 4.824689 2.748084 2.727497 4.585437 2.162227 38 H 6.863812 5.080157 4.649511 2.670755 3.409358 39 H 6.174129 5.882038 4.631245 2.673092 3.409317 40 H 3.762967 4.024824 2.679407 4.595901 2.151647 41 H 4.892435 7.118446 6.248493 9.672633 6.856052 42 H 7.645440 10.047803 9.608850 13.844534 10.576386 43 H 6.507183 8.757254 8.636523 13.551195 9.826319 44 H 3.371674 5.091240 4.961224 9.805758 6.068761 45 H 2.549373 3.862315 3.478063 8.048790 4.410368 46 H 2.756478 4.803331 4.174728 8.524716 5.056569 47 H 2.704797 4.535482 4.423321 9.433480 5.598526 48 H 3.435122 5.728347 5.399934 10.195352 6.506728 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417301 2.791873 2.411676 1.386693 0.000000 26 C 7.973403 9.007109 8.960868 7.861623 6.659908 27 C 8.638482 9.534785 9.287749 8.077550 7.006638 28 C 10.024840 10.919632 10.648096 9.417690 8.373291 29 C 10.785941 11.781827 11.637544 10.461405 9.333809 30 C 10.268222 11.366954 11.386292 10.302771 9.082792 31 C 8.911404 10.036332 10.117491 9.084609 7.830165 32 H 7.767720 8.191960 7.916063 7.171601 6.692052 33 H 8.995956 9.946082 9.995659 9.097725 8.054905 34 H 5.045399 5.933030 5.779359 4.671353 3.485355 35 H 6.797185 8.063799 8.385252 7.525297 6.151673 36 H 2.940101 4.261138 5.278220 5.287662 4.288194 37 H 1.085653 2.136136 3.391482 3.876862 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876700 3.410804 2.157243 1.085246 2.150991 40 H 3.398412 3.876550 3.397003 2.146093 1.084714 41 H 8.189326 8.969377 8.590500 7.329265 6.361921 42 H 11.864813 12.848405 12.675013 11.479322 10.375035 43 H 11.000158 12.151751 12.254356 11.216342 9.962919 44 H 7.014297 8.168952 8.489955 7.729636 6.501257 45 H 5.329181 6.429423 6.741143 6.042337 4.859186 46 H 6.421041 7.399528 7.261987 6.094407 4.867319 47 H 6.813265 7.961410 8.092925 7.109178 5.798063 48 H 7.821606 8.914095 8.894051 7.769097 6.492647 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397245 1.386328 32 H 5.540047 5.452125 6.246955 7.041476 7.110347 33 H 3.005196 3.443733 3.813050 3.827489 3.426464 34 H 3.193453 3.610615 4.997684 5.877928 5.633163 35 H 2.759198 4.045883 5.007392 5.058981 4.098774 36 H 7.272045 8.294669 9.590871 10.017182 9.193735 37 H 8.274094 9.080792 10.453582 11.100072 10.457516 38 H 9.982490 10.553346 11.938902 12.772109 12.312971 39 H 8.089966 8.120101 9.405272 10.541979 10.525814 40 H 5.850249 6.084851 7.429926 8.437564 8.275446 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166026 43 H 3.412563 3.873736 3.384928 2.166175 1.084981 44 H 2.727347 3.960879 4.888632 4.939373 4.013481 45 H 3.452643 4.466923 5.684710 6.104942 5.407941 46 H 3.330327 3.687846 4.792086 5.498170 5.264229 47 H 4.011799 4.751966 5.685651 6.009996 5.441897 48 H 2.666240 3.208418 3.971879 4.291511 3.895798 31 32 33 34 35 31 C 0.000000 32 H 6.410375 0.000000 33 H 2.984194 4.160383 0.000000 34 H 4.430066 4.909343 4.875707 0.000000 35 H 2.818657 7.099815 4.744379 3.494971 0.000000 36 H 7.823388 8.663069 8.502226 5.195305 5.216846 37 H 9.077573 8.229614 9.178484 5.573954 6.813074 38 H 10.967982 8.938082 10.786123 6.955083 8.937254 39 H 9.385644 7.226712 9.370397 4.968759 8.062652 40 H 7.080464 6.352960 7.471979 2.715968 5.603375 41 H 3.370850 5.078042 4.009126 3.171223 4.529681 42 H 3.392097 7.805715 4.589866 6.932836 6.068852 43 H 2.137197 7.919111 3.974488 6.554144 4.569024 44 H 2.784330 5.161052 2.708199 3.634639 2.580657 45 H 4.090871 4.597302 3.803145 2.545206 3.048406 46 H 4.263318 7.282326 6.129574 2.637090 3.063331 47 H 4.439144 8.512263 6.751769 3.889862 2.521342 48 H 3.086528 7.768252 5.615620 3.735123 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326113 0.000000 38 H 4.728570 2.464890 0.000000 39 H 6.301705 4.962036 4.304054 0.000000 40 H 4.754036 4.300011 4.961699 2.480048 0.000000 41 H 8.193637 8.743143 10.008924 7.269823 5.398224 42 H 11.085446 12.184630 13.843007 11.518054 9.459377 43 H 9.705009 11.105800 13.066794 11.491563 9.196136 44 H 5.978323 7.015932 8.970787 8.255523 6.074846 45 H 4.762083 5.419466 7.242063 6.628812 4.570203 46 H 5.819559 6.867198 8.431476 6.313941 3.971795 47 H 5.435350 7.015084 8.902828 7.514497 5.115474 48 H 6.733440 8.114331 9.911773 8.023811 5.638268 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525544 0.000000 44 H 4.448041 5.935278 4.493583 0.000000 45 H 4.541764 7.160241 6.059355 1.774411 0.000000 46 H 3.525917 6.463371 6.099651 4.760782 4.392733 47 H 4.919664 6.934746 6.023506 4.926468 4.839243 48 H 3.562678 5.197691 4.597261 4.425899 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738605 0.0661336 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307411257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763631321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000005 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2196 1150. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000119 -0.000003366 -0.000002162 2 9 -0.000000166 -0.000001624 -0.000001186 3 9 0.000002682 0.000003095 0.000001420 4 8 0.000000876 0.000000820 0.000000164 5 7 -0.000002152 0.000001045 0.000000915 6 7 -0.000002200 0.000001559 0.000001710 7 7 -0.000002869 0.000002609 0.000002487 8 7 0.000000383 -0.000001083 -0.000000767 9 7 -0.000000350 0.000001725 0.000001103 10 6 -0.000002984 0.000002117 0.000002417 11 6 -0.000002370 0.000001122 0.000001642 12 6 -0.000001655 -0.000000827 0.000000043 13 6 0.000000497 0.000000466 -0.000000188 14 6 0.000000461 -0.000002047 -0.000000940 15 6 0.000002651 -0.000000780 -0.000001189 16 6 0.000000293 -0.000001450 -0.000001452 17 6 -0.000000703 -0.000002765 -0.000002091 18 6 -0.000000042 -0.000001712 -0.000000825 19 6 0.000000037 0.000000999 0.000001122 20 6 -0.000000002 -0.000000991 -0.000000666 21 6 -0.000001069 -0.000001381 -0.000000898 22 6 -0.000000948 -0.000000822 -0.000000280 23 6 -0.000000322 0.000000452 0.000000242 24 6 0.000000724 0.000000925 0.000000572 25 6 0.000000415 0.000000386 0.000000005 26 6 0.000000565 0.000000280 0.000000133 27 6 0.000001633 0.000001548 0.000000596 28 6 0.000001576 0.000002018 0.000001238 29 6 0.000001561 0.000001235 0.000000382 30 6 0.000000772 0.000000026 -0.000000094 31 6 -0.000000017 -0.000000205 -0.000000059 32 1 -0.000003208 0.000003227 0.000002985 33 1 -0.000002310 0.000000950 0.000001181 34 1 0.000000524 0.000000556 0.000000301 35 1 0.000000489 -0.000001893 -0.000001547 36 1 -0.000000934 -0.000003575 -0.000002293 37 1 -0.000001675 -0.000002371 -0.000001191 38 1 -0.000001710 -0.000001165 -0.000000335 39 1 0.000001287 0.000001855 0.000000943 40 1 0.000001374 0.000000632 0.000000125 41 1 0.000001681 0.000002121 0.000001088 42 1 0.000001742 0.000001620 0.000000692 43 1 0.000000445 -0.000000561 -0.000000551 44 1 -0.000001948 -0.000000972 -0.000000289 45 1 -0.000001830 -0.000000649 0.000000044 46 1 0.000002971 -0.000000336 -0.000001012 47 1 0.000003019 -0.000001958 -0.000002152 48 1 0.000002926 -0.000000856 -0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000078 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= 3.91D-11 DEPred=-1.63D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00324 0.00352 0.00404 0.00844 Eigenvalues --- 0.01005 0.01201 0.01435 0.01642 0.01666 Eigenvalues --- 0.01811 0.01884 0.02038 0.02065 0.02120 Eigenvalues --- 0.02125 0.02145 0.02171 0.02186 0.02189 Eigenvalues --- 0.02191 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02236 0.02243 0.02263 0.02305 0.02477 Eigenvalues --- 0.02503 0.02527 0.03164 0.03516 0.04167 Eigenvalues --- 0.04595 0.04892 0.05013 0.05449 0.05524 Eigenvalues --- 0.05644 0.05852 0.05910 0.06230 0.07021 Eigenvalues --- 0.07385 0.08296 0.08671 0.09367 0.12590 Eigenvalues --- 0.14761 0.15281 0.15692 0.15895 0.15986 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16026 0.16062 0.16216 0.16516 0.18449 Eigenvalues --- 0.19082 0.19941 0.21522 0.22002 0.22189 Eigenvalues --- 0.22759 0.23005 0.23312 0.23516 0.23799 Eigenvalues --- 0.24192 0.24748 0.24909 0.24967 0.25003 Eigenvalues --- 0.25130 0.25480 0.25771 0.25918 0.26810 Eigenvalues --- 0.27386 0.27834 0.29244 0.30545 0.30768 Eigenvalues --- 0.30947 0.33126 0.33878 0.34429 0.34499 Eigenvalues --- 0.34618 0.34641 0.34717 0.35011 0.35296 Eigenvalues --- 0.35360 0.35391 0.35406 0.35436 0.35474 Eigenvalues --- 0.35656 0.35899 0.35933 0.36227 0.36977 Eigenvalues --- 0.40353 0.41001 0.41295 0.42335 0.42689 Eigenvalues --- 0.42978 0.43756 0.45387 0.45954 0.46489 Eigenvalues --- 0.46548 0.46908 0.47115 0.47294 0.47484 Eigenvalues --- 0.47778 0.47928 0.48538 0.49830 0.50715 Eigenvalues --- 0.52081 0.52774 0.54063 0.55924 0.59031 Eigenvalues --- 0.64229 0.67360 1.26292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.58643789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63623872D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 -0.00000 0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95414 0.00000 0.00000 0.00000 0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 -0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 -0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64872 0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.731207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996040 7.975367 6.694658 2 9 0 -2.036654 10.788278 2.824823 3 9 0 2.442089 9.510211 0.036104 4 8 0 1.048090 8.396543 4.482551 5 7 0 1.087744 11.140169 5.107577 6 7 0 2.084969 10.850269 5.968421 7 7 0 2.744836 12.432034 4.489423 8 7 0 -0.526547 7.362011 6.472482 9 7 0 3.815088 4.284361 11.924584 10 6 0 3.051683 11.652146 5.558099 11 6 0 1.500535 12.074884 4.231078 12 6 0 -0.147762 10.400164 5.136146 13 6 0 -0.088380 9.166228 4.192634 14 6 0 -1.387542 8.313684 4.363321 15 6 0 -1.368872 7.090660 3.439338 16 6 0 -1.516094 7.867550 5.791409 17 6 0 -2.201067 7.295123 8.054641 18 6 0 -0.886217 7.038907 7.760700 19 6 0 3.019062 4.755543 11.219836 20 6 0 0.114869 6.460426 8.663599 21 6 0 -0.087509 6.430208 10.051250 22 6 0 0.859737 5.869544 10.893228 23 6 0 2.038455 5.333145 10.354623 24 6 0 2.256441 5.367129 8.970455 25 6 0 1.300053 5.926966 8.136894 26 6 0 0.049263 9.649099 2.757728 27 6 0 1.190355 9.339215 2.018291 28 6 0 1.331653 9.823193 0.725403 29 6 0 0.367997 10.619998 0.122752 30 6 0 -0.775744 10.936127 0.850177 31 6 0 -0.914295 10.450025 2.141074 32 1 0 4.012285 11.679174 6.053984 33 1 0 0.868790 12.458163 3.442395 34 1 0 0.877235 7.968549 5.343913 35 1 0 -2.246356 8.943791 4.116349 36 1 0 -2.738778 7.101273 8.972078 37 1 0 -0.984151 6.866128 10.480958 38 1 0 0.700679 5.851203 11.966538 39 1 0 3.170931 4.952828 8.558361 40 1 0 1.460687 5.949682 7.064381 41 1 0 1.965612 8.728221 2.463813 42 1 0 0.514319 10.982069 -0.889160 43 1 0 -1.561645 11.555056 0.430093 44 1 0 -0.969818 11.060780 4.857022 45 1 0 -0.293863 10.073087 6.167016 46 1 0 -0.484284 6.483150 3.642692 47 1 0 -2.260364 6.477203 3.593928 48 1 0 -1.340834 7.403453 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879397 0.000000 3 F 8.733003 5.428587 0.000000 4 O 4.628801 4.240767 4.791073 0.000000 5 N 5.404822 3.885442 5.496440 2.814199 0.000000 6 N 5.882954 5.183998 6.092264 3.050198 1.348908 7 N 7.594906 5.323107 5.334862 4.377692 2.190201 8 N 2.554206 5.227345 7.406383 2.740358 4.329362 9 N 9.347038 12.623370 13.058736 8.941487 10.045502 10 C 7.168363 5.840226 5.954151 3.971164 2.078977 11 C 6.564637 4.018037 5.006185 3.714585 1.346232 12 C 4.052319 3.010110 5.788763 2.423169 1.440451 13 C 4.016562 2.880577 4.878354 1.402865 2.473223 14 C 2.852518 2.985287 5.901064 2.439956 3.830140 15 C 3.745330 3.807354 5.653287 2.938592 5.021604 16 C 1.737160 4.195505 7.175589 2.927111 4.237645 17 C 1.715887 6.291277 9.526933 4.952774 5.855411 18 C 2.542588 6.304298 8.766662 4.041161 5.268391 19 C 8.186938 11.507840 12.166166 7.907757 9.047273 20 C 3.981147 7.579622 9.441971 4.701130 5.957498 21 C 4.702529 8.661015 10.779074 6.013856 6.928554 22 C 6.076965 9.883430 11.560079 6.893329 7.829766 23 C 6.761865 10.151989 11.139239 6.696751 7.883964 24 C 6.290526 9.251396 9.849986 5.547860 7.043840 25 C 4.973169 7.936250 8.931220 4.417751 6.033185 26 C 5.251159 2.377663 3.626588 2.354052 2.970442 27 C 6.422959 3.628205 2.350562 2.642242 3.577381 28 C 7.601014 4.084660 1.343934 4.028883 4.582289 29 C 7.842243 3.621030 2.353932 4.941065 5.063309 30 C 6.917643 2.347548 3.612534 4.792702 4.651846 31 C 5.585045 1.357062 4.071789 3.681067 3.644805 32 H 7.952690 6.914539 6.586714 4.693775 3.120762 33 H 6.753487 3.407567 4.771637 4.196526 2.134919 34 H 4.102051 4.773619 5.744417 0.976890 3.187373 35 H 2.854392 2.261448 6.241053 3.359606 4.113737 36 H 2.452930 7.202481 10.606413 6.014478 6.774166 37 H 4.428789 8.666454 11.305984 6.515601 7.171708 38 H 6.780156 10.744238 12.599845 7.912617 8.669967 39 H 7.116226 9.697674 9.691740 5.742635 7.384496 40 H 4.909431 7.322381 7.939596 3.580951 5.559615 41 H 6.563904 4.515783 2.594669 2.242133 3.684785 42 H 8.881282 4.509843 2.595916 5.985410 6.026165 43 H 7.356388 2.558968 4.512927 5.762754 5.391683 44 H 4.123380 2.311327 6.106278 3.363085 2.074281 45 H 3.461300 3.836544 6.737236 2.729297 2.042036 46 H 4.224941 4.648966 5.543847 2.591255 5.128839 47 H 3.521398 4.384853 6.631012 3.926752 5.936684 48 H 4.645117 3.482568 4.929562 3.326010 5.218600 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386574 6.351346 0.000000 9 N 9.032183 11.082041 7.618868 0.000000 10 C 1.321327 1.358105 5.660837 9.767250 0.000000 11 C 2.204452 1.320068 5.598582 11.191043 2.084646 12 C 2.424947 3.593587 3.340605 9.959423 3.461495 13 C 3.273051 4.333668 2.940220 9.942472 4.231344 14 C 4.590092 5.835516 2.468917 10.023747 5.681508 15 C 5.697363 6.823162 3.159605 10.331900 6.696089 16 C 4.679274 6.378495 1.303317 8.881250 5.936513 17 C 5.946552 7.972489 2.304717 7.761138 7.266894 18 C 5.154289 7.278161 1.375960 6.857677 6.452944 19 C 8.099109 10.212843 6.473205 1.162902 8.922973 20 C 5.515071 7.746004 2.454642 5.390817 6.724802 21 C 6.397350 8.658984 3.724056 4.831594 7.570440 22 C 7.110734 9.361015 4.867468 3.508646 8.167418 23 C 7.048375 9.235463 5.076077 2.592518 7.997691 24 C 6.253514 8.380398 4.238449 3.511217 7.195695 25 C 5.436661 7.596535 2.857637 4.834268 6.518901 26 C 3.986911 4.243772 4.400195 11.269121 4.568238 27 C 4.322864 4.253050 5.166904 11.426960 4.620003 28 C 5.395518 4.792805 6.522211 12.738437 5.445964 29 C 6.096956 5.291564 7.192618 13.831340 6.149024 30 C 5.864083 5.279803 6.666836 13.710004 6.109534 31 C 4.878973 4.778320 5.333598 12.493981 5.371232 32 H 2.099750 2.149669 6.278059 9.443839 1.081383 33 H 3.231907 2.148604 6.090907 12.142456 3.144978 34 H 3.186369 4.913327 1.900568 8.093791 4.282871 35 H 5.081851 6.100739 3.318303 10.927943 6.122340 36 H 6.807751 8.864606 3.348124 7.720456 8.117582 37 H 6.756913 8.987944 4.064872 5.637577 7.964199 38 H 7.929964 10.168243 5.828660 3.486589 8.958027 39 H 6.531992 8.525042 4.881229 3.491882 7.341434 40 H 5.060297 7.092273 2.508808 5.651378 6.108866 41 H 4.098734 4.292845 4.913940 10.614832 4.393574 42 H 7.036386 6.000562 8.269340 14.830590 6.960916 43 H 6.668403 5.982727 7.427214 14.625170 6.898454 44 H 3.257491 3.976697 4.060430 10.897964 4.124765 45 H 2.510437 4.196741 2.738135 9.140155 3.749251 46 H 5.575106 6.821539 2.963426 9.586919 6.549073 47 H 6.606349 7.830323 3.474921 10.541324 7.671756 48 H 6.033684 6.810085 4.160852 11.277268 6.882434 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743955 2.547098 1.563262 0.000000 15 C 5.805415 3.914471 2.552469 1.532933 0.000000 16 C 5.407064 2.952259 2.506195 1.501664 2.481425 17 C 7.153154 4.730217 4.783261 3.914733 4.694186 18 C 6.596657 4.328007 4.230028 3.663136 4.348541 19 C 10.233348 8.882668 8.859566 8.893274 9.232707 20 C 7.286252 5.294661 5.229934 4.917743 5.467320 21 C 8.261880 6.318419 6.466003 6.131077 6.767235 22 C 9.126944 7.394969 7.527617 7.325556 7.875170 23 C 9.123498 7.595178 7.562147 7.517764 7.906953 24 C 8.247853 6.768572 6.539031 6.571643 6.834231 25 C 7.286459 5.577648 5.289400 5.211473 5.526697 26 C 3.187693 2.501957 1.520218 2.534891 3.003550 27 C 3.532213 3.554883 2.528409 3.632690 3.691208 28 C 4.169940 4.687880 3.803917 4.786135 4.703724 29 C 4.503075 5.044647 4.345764 5.136480 5.145161 30 C 4.231868 4.364762 3.844090 4.426475 4.673668 31 C 3.583252 3.092009 2.557180 3.118701 3.630078 32 H 3.128651 4.447953 5.157032 6.583540 7.539741 33 H 1.080752 2.852635 3.509397 4.807893 5.815258 34 H 4.299872 2.646987 1.921534 2.491966 3.072961 35 H 4.884271 2.750474 2.170751 1.093431 2.159263 36 H 8.073765 5.684226 5.842238 4.953425 5.699822 37 H 8.506809 6.461886 6.755434 6.299494 7.055695 38 H 9.960488 8.250282 8.487968 8.260350 8.861852 39 H 8.499370 7.238698 6.887338 7.047936 7.168301 40 H 6.748874 5.109989 4.581780 4.582209 4.738056 41 H 3.813094 3.795143 2.720212 3.876031 3.840838 42 H 5.327636 6.089440 5.430023 6.190792 6.117628 43 H 4.908631 5.047750 4.694009 5.099714 5.387351 44 H 2.742783 1.090917 2.192641 2.822192 4.234493 45 H 3.312840 1.091337 2.182384 2.746806 4.182193 46 H 5.962651 4.205550 2.767324 2.164726 1.092207 47 H 6.773800 4.714992 3.508108 2.174040 1.093154 48 H 5.768602 4.234667 2.813757 2.171552 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611934 5.694785 0.000000 20 C 3.590198 2.535963 1.466984 4.227920 0.000000 21 C 4.717315 3.033422 2.501013 3.717644 1.402656 22 C 5.972032 4.411164 3.772068 2.451602 2.423884 23 C 6.315137 5.206997 4.265181 1.429618 2.798304 24 C 5.530865 4.942191 3.759608 2.452619 2.424003 25 C 4.147030 3.759849 2.481474 3.719106 1.402376 26 C 3.850646 6.217916 5.719961 10.216352 6.712023 27 C 4.871045 7.219251 6.525246 10.441390 7.321490 28 C 6.131771 8.519917 7.884580 11.775463 8.706534 29 C 6.577191 8.976066 8.528512 12.828298 9.503273 30 C 5.863450 8.197119 7.934473 12.654248 9.048462 31 C 4.511794 6.824915 6.573942 11.415881 7.714883 32 H 6.720149 7.863096 6.959906 8.695354 7.016786 33 H 5.681484 7.573230 7.148156 11.155384 7.987629 34 H 2.436899 4.156620 3.132868 7.031166 3.725044 35 H 2.120708 4.269696 4.331265 9.783944 5.693854 36 H 3.492678 1.080926 2.214341 6.611171 2.940943 37 H 4.824695 2.748078 2.727498 4.585436 2.162228 38 H 6.863815 5.080154 4.649511 2.670756 3.409359 39 H 6.174127 5.882044 4.631246 2.673094 3.409317 40 H 3.762965 4.024832 2.679409 4.595900 2.151647 41 H 4.892435 7.118451 6.248498 9.672635 6.856056 42 H 7.645443 10.047809 9.608856 13.844534 10.576390 43 H 6.507187 8.757261 8.636528 13.551192 9.826321 44 H 3.371678 5.091259 4.961230 9.805742 6.068759 45 H 2.549377 3.862336 3.478069 8.048772 4.410364 46 H 2.756479 4.803326 4.174734 8.524738 5.056581 47 H 2.704797 4.535468 4.423322 9.433500 5.598534 48 H 3.435122 5.728340 5.399938 10.195370 6.506736 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429044 1.401640 0.000000 25 C 2.417300 2.791872 2.411676 1.386693 0.000000 26 C 7.973420 9.007123 8.960868 7.861608 6.659893 27 C 8.638500 9.534801 9.287750 8.077536 7.006624 28 C 10.024859 10.919648 10.648098 9.417677 8.373278 29 C 10.785959 11.781841 11.637545 10.461392 9.333796 30 C 10.268238 11.366967 11.386291 10.302757 9.082779 31 C 8.911419 10.036344 10.117490 9.084595 7.830151 32 H 7.767760 8.191987 7.916034 7.171521 6.691981 33 H 8.995983 9.946099 9.995644 9.097681 8.054864 34 H 5.045418 5.933045 5.779360 4.671339 3.485338 35 H 6.797188 8.063802 8.385251 7.525293 6.151669 36 H 2.940097 4.261137 5.278225 5.287671 4.288203 37 H 1.085653 2.136135 3.391481 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876699 3.410804 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146092 1.084714 41 H 8.189345 8.969394 8.590503 7.329251 6.361906 42 H 11.864830 12.848420 12.675015 11.479310 10.375023 43 H 11.000173 12.151763 12.254355 11.216328 9.962906 44 H 7.014319 8.168965 8.489943 7.729602 6.501225 45 H 5.329205 6.429436 6.741129 6.042298 4.859147 46 H 6.421047 7.399539 7.262007 6.094435 4.867346 47 H 6.813260 7.961411 8.092942 7.109208 5.798092 48 H 7.821611 8.914103 8.894066 7.769117 6.492665 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387717 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540041 5.452111 6.246938 7.041463 7.110340 33 H 3.005201 3.443736 3.813051 3.827490 3.426467 34 H 3.193452 3.610613 4.997683 5.877927 5.633163 35 H 2.759199 4.045886 5.007396 5.058985 4.098778 36 H 7.272052 8.294675 9.590877 10.017188 9.193742 37 H 8.274125 9.080824 10.453613 11.100103 10.457546 38 H 9.982511 10.553370 11.938926 12.772132 12.312991 39 H 8.089939 8.120073 9.405245 10.541953 10.525788 40 H 5.850219 6.084820 7.429898 8.437537 8.275421 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727344 3.960875 4.888627 4.939368 4.013478 45 H 3.452643 4.466922 5.684708 6.104940 5.407940 46 H 3.330325 3.687845 4.792086 5.498170 5.264228 47 H 4.011799 4.751969 5.685656 6.010000 5.441900 48 H 2.666240 3.208422 3.971884 4.291515 3.895799 31 32 33 34 35 31 C 0.000000 32 H 6.410372 0.000000 33 H 2.984199 4.160382 0.000000 34 H 4.430066 4.909326 4.875703 0.000000 35 H 2.818659 7.099813 4.744382 3.494972 0.000000 36 H 7.823395 8.663101 8.502247 5.195316 5.216844 37 H 9.077602 8.229696 9.178540 5.573986 6.813082 38 H 10.968001 8.938136 10.786157 6.955105 8.937258 39 H 9.385618 7.226585 9.370327 4.968731 8.062646 40 H 7.080437 6.352844 7.471910 2.715925 5.603370 41 H 3.370851 5.078024 4.009129 3.171221 4.529682 42 H 3.392097 7.805701 4.589866 6.932835 6.068857 43 H 2.137197 7.919107 3.974491 6.554144 4.569028 44 H 2.784328 5.161054 2.708196 3.634634 2.580657 45 H 4.090871 4.597304 3.803144 2.545202 3.048405 46 H 4.263316 7.282316 6.129576 2.637100 3.063331 47 H 4.439145 8.512257 6.751774 3.889870 2.521344 48 H 3.086527 7.768245 5.615624 3.735131 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326097 0.000000 38 H 4.728565 2.464888 0.000000 39 H 6.301717 4.962036 4.304055 0.000000 40 H 4.754049 4.300012 4.961698 2.480046 0.000000 41 H 8.193642 8.743175 10.008950 7.269795 5.398190 42 H 11.085451 12.184661 13.843030 11.518029 9.459352 43 H 9.705016 11.105829 13.066813 11.491538 9.196113 44 H 5.978345 7.015979 8.970812 8.255471 6.074793 45 H 4.762107 5.419519 7.242091 6.628755 4.570140 46 H 5.819551 6.867198 8.431483 6.313976 3.971833 47 H 5.435333 7.015066 8.902822 7.514538 5.115520 48 H 6.733430 8.114332 9.911778 8.023836 5.638293 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956667 2.525543 0.000000 44 H 4.448037 5.935273 4.493581 0.000000 45 H 4.541762 7.160238 6.059355 1.774411 0.000000 46 H 3.525917 6.463371 6.099650 4.760781 4.392735 47 H 4.919666 6.934751 6.023509 4.926469 4.839245 48 H 3.562683 5.197696 4.597261 4.425897 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774089 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738607 0.0661334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307343954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763564164 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000004 -0.000012 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 422. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 422. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2196 1150. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000327 -0.000003235 -0.000002331 2 9 -0.000000452 -0.000001522 -0.000000893 3 9 0.000002479 0.000003158 0.000001577 4 8 0.000000621 0.000000886 0.000000550 5 7 -0.000002288 0.000000692 0.000000953 6 7 -0.000002353 0.000001427 0.000001799 7 7 -0.000003093 0.000002218 0.000002406 8 7 0.000000347 -0.000001014 -0.000000718 9 7 -0.000000254 0.000001662 0.000001223 10 6 -0.000002801 0.000002582 0.000002356 11 6 -0.000002265 0.000001560 0.000001506 12 6 -0.000001524 -0.000000385 0.000000100 13 6 0.000000240 -0.000000160 -0.000000140 14 6 0.000000981 -0.000001160 -0.000001126 15 6 0.000002558 -0.000001128 -0.000001444 16 6 0.000000365 -0.000001801 -0.000001288 17 6 -0.000000425 -0.000002921 -0.000001755 18 6 0.000000005 -0.000001602 -0.000001338 19 6 -0.000000088 0.000001020 0.000000945 20 6 -0.000000186 -0.000000915 -0.000000660 21 6 -0.000000979 -0.000001417 -0.000000737 22 6 -0.000001089 -0.000000713 -0.000000229 23 6 -0.000000280 0.000000474 0.000000265 24 6 0.000000550 0.000000963 0.000000323 25 6 0.000000694 0.000000203 0.000000046 26 6 0.000000695 0.000000395 0.000000012 27 6 0.000001310 0.000001575 0.000000802 28 6 0.000001924 0.000001925 0.000000863 29 6 0.000001419 0.000001281 0.000000502 30 6 0.000000681 0.000000050 -0.000000115 31 6 0.000000566 -0.000000476 -0.000000413 32 1 -0.000003247 0.000003165 0.000003054 33 1 -0.000002254 0.000000902 0.000001278 34 1 0.000000605 0.000000500 0.000000182 35 1 0.000000464 -0.000002049 -0.000001539 36 1 -0.000000949 -0.000003590 -0.000002195 37 1 -0.000001683 -0.000002277 -0.000001202 38 1 -0.000001657 -0.000001140 -0.000000357 39 1 0.000001272 0.000001817 0.000001001 40 1 0.000001280 0.000000639 0.000000150 41 1 0.000001694 0.000002187 0.000001062 42 1 0.000001797 0.000001609 0.000000654 43 1 0.000000424 -0.000000563 -0.000000500 44 1 -0.000001892 -0.000001032 -0.000000224 45 1 -0.000001828 -0.000000740 -0.000000044 46 1 0.000002970 -0.000000311 -0.000000985 47 1 0.000003027 -0.000001917 -0.000002096 48 1 0.000002950 -0.000000819 -0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001508 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 0.000000059 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= -3.91D-11 DEPred=-1.73D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00266 0.00309 0.00347 0.00420 0.00837 Eigenvalues --- 0.01020 0.01207 0.01437 0.01619 0.01664 Eigenvalues --- 0.01807 0.01883 0.02032 0.02065 0.02122 Eigenvalues --- 0.02125 0.02148 0.02171 0.02180 0.02191 Eigenvalues --- 0.02194 0.02200 0.02217 0.02218 0.02224 Eigenvalues --- 0.02240 0.02243 0.02281 0.02303 0.02485 Eigenvalues --- 0.02512 0.02525 0.03161 0.03525 0.04218 Eigenvalues --- 0.04587 0.04899 0.05053 0.05444 0.05534 Eigenvalues --- 0.05651 0.05857 0.05973 0.06246 0.07125 Eigenvalues --- 0.07396 0.08295 0.08568 0.09377 0.12580 Eigenvalues --- 0.14636 0.15144 0.15715 0.15898 0.15986 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16013 Eigenvalues --- 0.16028 0.16063 0.16204 0.16515 0.18343 Eigenvalues --- 0.19111 0.19886 0.21603 0.21990 0.22150 Eigenvalues --- 0.22844 0.23029 0.23302 0.23514 0.23718 Eigenvalues --- 0.23964 0.24749 0.24912 0.24970 0.25003 Eigenvalues --- 0.25138 0.25471 0.25796 0.25940 0.26892 Eigenvalues --- 0.27298 0.27731 0.29234 0.30520 0.30724 Eigenvalues --- 0.30953 0.33088 0.33913 0.34429 0.34503 Eigenvalues --- 0.34599 0.34653 0.34722 0.35013 0.35300 Eigenvalues --- 0.35361 0.35391 0.35408 0.35435 0.35471 Eigenvalues --- 0.35658 0.35879 0.35934 0.36243 0.36968 Eigenvalues --- 0.40374 0.40967 0.41274 0.42339 0.42670 Eigenvalues --- 0.42962 0.43892 0.45390 0.45845 0.46497 Eigenvalues --- 0.46579 0.46905 0.47161 0.47303 0.47500 Eigenvalues --- 0.47809 0.47926 0.48588 0.50065 0.50737 Eigenvalues --- 0.52048 0.52788 0.54142 0.55914 0.58998 Eigenvalues --- 0.64216 0.67485 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.34219955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65825254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 0.00000 0.00000 0.00000 0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 -0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R6 1.84606 -0.00000 0.00000 -0.00000 -0.00000 1.84606 R7 2.54907 0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R9 2.72206 0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 -0.00000 0.00000 -0.00000 -0.00000 2.49457 R13 2.46291 -0.00000 0.00000 0.00000 0.00000 2.46291 R14 2.60019 -0.00000 0.00000 -0.00000 -0.00000 2.60019 R15 2.19757 -0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 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0.00000 2.65011 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 R37 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 0.00000 0.00000 0.00000 0.00000 2.64872 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 -0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 -0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.03026 D103 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D104 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D105 -0.03107 0.00000 0.00000 0.00001 0.00001 -0.03106 D106 3.09919 0.00000 0.00000 0.00000 0.00000 3.09919 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D110 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D111 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D112 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D113 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D114 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D115 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D117 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D118 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D119 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D120 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D121 3.13145 -0.00000 0.00000 -0.00000 -0.00000 3.13144 D122 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.389862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996024 7.975398 6.694666 2 9 0 -2.036654 10.788264 2.824814 3 9 0 2.442105 9.510215 0.036114 4 8 0 1.048099 8.396560 4.482566 5 7 0 1.087718 11.140191 5.107582 6 7 0 2.084939 10.850315 5.968439 7 7 0 2.744795 12.432077 4.489434 8 7 0 -0.526541 7.362000 6.472474 9 7 0 3.815067 4.284294 11.924566 10 6 0 3.051643 11.652205 5.558121 11 6 0 1.500503 12.074906 4.231080 12 6 0 -0.147777 10.400170 5.136147 13 6 0 -0.088376 9.166232 4.192637 14 6 0 -1.387530 8.313678 4.363316 15 6 0 -1.368843 7.090648 3.439339 16 6 0 -1.516087 7.867548 5.791405 17 6 0 -2.201048 7.295157 8.054651 18 6 0 -0.886207 7.038916 7.760699 19 6 0 3.019048 4.755492 11.219819 20 6 0 0.114875 6.460424 8.663596 21 6 0 -0.087466 6.430275 10.051253 22 6 0 0.859774 5.869596 10.893228 23 6 0 2.038448 5.333112 10.354612 24 6 0 2.256399 5.367029 8.970436 25 6 0 1.300019 5.926884 8.136879 26 6 0 0.049272 9.649100 2.757731 27 6 0 1.190367 9.339220 2.018298 28 6 0 1.331665 9.823192 0.725407 29 6 0 0.368004 10.619986 0.122749 30 6 0 -0.775741 10.936112 0.850170 31 6 0 -0.914291 10.450015 2.141069 32 1 0 4.012239 11.679253 6.054017 33 1 0 0.868759 12.458168 3.442387 34 1 0 0.877237 7.968550 5.343919 35 1 0 -2.246350 8.943773 4.116335 36 1 0 -2.738753 7.101320 8.972095 37 1 0 -0.984073 6.866263 10.480965 38 1 0 0.700745 5.851308 11.966543 39 1 0 3.170856 4.952663 8.558335 40 1 0 1.460623 5.949551 7.064360 41 1 0 1.965628 8.728235 2.463825 42 1 0 0.514327 10.982053 -0.889164 43 1 0 -1.561646 11.555033 0.430082 44 1 0 -0.969842 11.060774 4.857021 45 1 0 -0.293877 10.073090 6.167016 46 1 0 -0.484253 6.483146 3.642705 47 1 0 -2.260333 6.477186 3.593925 48 1 0 -1.340798 7.403437 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879381 0.000000 3 F 8.732996 5.428586 0.000000 4 O 4.628790 4.240765 4.791077 0.000000 5 N 5.404785 3.885432 5.496451 2.814201 0.000000 6 N 5.882919 5.183991 6.092284 3.050208 1.348908 7 N 7.594869 5.323095 5.334882 4.377696 2.190201 8 N 2.554207 5.227346 7.406377 2.740354 4.329375 9 N 9.347035 12.623381 13.058735 8.941488 10.045547 10 C 7.168328 5.840217 5.954177 3.971176 2.078977 11 C 6.564600 4.018024 5.006196 3.714586 1.346232 12 C 4.052284 3.010105 5.788769 2.423168 1.440450 13 C 4.016547 2.880576 4.878355 1.402864 2.473224 14 C 2.852521 2.985285 5.901058 2.439955 3.830139 15 C 3.745351 3.807358 5.653280 2.938594 5.021606 16 C 1.737160 4.195502 7.175584 2.927108 4.237642 17 C 1.715888 6.291265 9.526924 4.952761 5.855381 18 C 2.542588 6.304292 8.766652 4.041150 5.268383 19 C 8.186934 11.507848 12.166163 7.907756 9.047312 20 C 3.981146 7.579620 9.441963 4.701121 5.957506 21 C 4.702530 8.660994 10.779043 6.013822 6.928510 22 C 6.076964 9.883414 11.560052 6.893301 7.829740 23 C 6.761862 10.151994 11.139234 6.696748 7.883995 24 C 6.290521 9.251419 9.850004 5.547885 7.043923 25 C 4.973165 7.936273 8.931238 4.417779 6.033264 26 C 5.251148 2.377663 3.626588 2.354053 2.970442 27 C 6.422951 3.628204 2.350562 2.642246 3.577388 28 C 7.601006 4.084660 1.343933 4.028887 4.582297 29 C 7.842233 3.621030 2.353931 4.941068 5.063315 30 C 6.917630 2.347548 3.612534 4.792704 4.651847 31 C 5.585033 1.357063 4.071787 3.681068 3.644802 32 H 7.952655 6.914530 6.586745 4.693790 3.120761 33 H 6.753450 3.407551 4.771640 4.196522 2.134919 34 H 4.102038 4.773619 5.744418 0.976890 3.187391 35 H 2.854391 2.261448 6.241047 3.359607 4.113737 36 H 2.452933 7.202468 10.606405 6.014463 6.774129 37 H 4.428791 8.666410 11.305932 6.515545 7.171613 38 H 6.780158 10.744212 12.599804 7.912577 8.669912 39 H 7.116221 9.697714 9.691780 5.742684 7.384623 40 H 4.909422 7.322420 7.939640 3.581018 5.559746 41 H 6.563899 4.515783 2.594668 2.242138 3.684794 42 H 8.881273 4.509844 2.595915 5.985413 6.026171 43 H 7.356374 2.558967 4.512927 5.762755 5.391682 44 H 4.123336 2.311323 6.106289 3.363085 2.074281 45 H 3.461260 3.836542 6.737239 2.729290 2.042036 46 H 4.224959 4.648972 5.543845 2.591259 5.128843 47 H 3.521431 4.384855 6.631003 3.926754 5.936684 48 H 4.645137 3.482577 4.929550 3.326010 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386595 6.351360 0.000000 9 N 9.032243 11.082104 7.618867 0.000000 10 C 1.321328 1.358105 5.660857 9.767320 0.000000 11 C 2.204452 1.320068 5.598593 11.191093 2.084646 12 C 2.424946 3.593586 3.340615 9.959453 3.461495 13 C 3.273058 4.333670 2.940221 9.942480 4.231351 14 C 4.590097 5.835515 2.468915 10.023744 5.681513 15 C 5.697373 6.823165 3.159591 10.331874 6.696099 16 C 4.679276 6.378493 1.303317 8.881248 5.936515 17 C 5.946521 7.972458 2.304718 7.761133 7.266863 18 C 5.154286 7.278155 1.375960 6.857675 6.452941 19 C 8.099162 10.212897 6.473204 1.162902 8.923035 20 C 5.515085 7.746015 2.454642 5.390815 6.724817 21 C 6.397301 8.658935 3.724051 4.831594 7.570390 22 C 7.110706 9.360985 4.867463 3.508646 8.167388 23 C 7.048418 9.235505 5.076076 2.592518 7.997739 24 C 6.253623 8.380502 4.238452 3.511217 7.195815 25 C 5.436764 7.596629 2.857642 4.834267 6.519010 26 C 3.986917 4.243773 4.400194 11.269127 4.568244 27 C 4.322879 4.253061 5.166900 11.426962 4.620021 28 C 5.395534 4.792819 6.522206 12.738439 5.445983 29 C 6.096967 5.291573 7.192614 13.831345 6.149037 30 C 5.864088 5.279804 6.666834 13.710012 6.109538 31 C 4.878974 4.778316 5.333597 12.493989 5.371233 32 H 2.099750 2.149670 6.278081 9.443920 1.081383 33 H 3.231907 2.148603 6.090913 12.142499 3.144978 34 H 3.186399 4.913348 1.900561 8.093794 4.282901 35 H 5.081855 6.100737 3.318303 10.927945 6.122343 36 H 6.807710 8.864565 3.348125 7.720446 8.117541 37 H 6.756804 8.987836 4.064861 5.637579 7.964085 38 H 7.929900 10.168177 5.828654 3.486587 8.957958 39 H 6.532157 8.525205 4.881236 3.491881 7.341618 40 H 5.060464 7.092425 2.508816 5.651379 6.109040 41 H 4.098753 4.292859 4.913936 10.614832 4.393597 42 H 7.036398 6.000572 8.269335 14.830594 6.960930 43 H 6.668404 5.982723 7.427211 14.625178 6.898454 44 H 3.257488 3.976697 4.060435 10.897991 4.124764 45 H 2.510433 4.196740 2.738146 9.140184 3.749249 46 H 5.575119 6.821546 2.963405 9.586883 6.549088 47 H 6.606357 7.830323 3.474906 10.541291 7.671765 48 H 6.033691 6.810086 4.160839 11.277240 6.882442 11 12 13 14 15 11 C 0.000000 12 C 2.518078 0.000000 13 C 3.314574 1.554459 0.000000 14 C 4.743950 2.547097 1.563260 0.000000 15 C 5.805414 3.914473 2.552470 1.532934 0.000000 16 C 5.407060 2.952255 2.506192 1.501664 2.481425 17 C 7.153124 4.730189 4.783247 3.914734 4.694198 18 C 6.596650 4.327999 4.230020 3.663134 4.348536 19 C 10.233391 8.882693 8.859571 8.893270 9.232682 20 C 7.286259 5.294665 5.229931 4.917741 5.467308 21 C 8.261835 6.318383 6.465975 6.131068 6.767232 22 C 9.126918 7.394947 7.527596 7.325548 7.875161 23 C 9.123531 7.595198 7.562150 7.517760 7.906931 24 C 8.247939 6.768629 6.539057 6.571644 6.834199 25 C 7.286538 5.577705 5.289429 5.211476 5.526667 26 C 3.187690 2.501959 1.520219 2.534888 3.003550 27 C 3.532218 3.554888 2.528410 3.632685 3.691204 28 C 4.169948 4.687887 3.803919 4.786130 4.703718 29 C 4.503080 5.044652 4.345765 5.136474 5.145156 30 C 4.231866 4.364765 3.844090 4.426470 4.673666 31 C 3.583246 3.092010 2.557180 3.118698 3.630079 32 H 3.128652 4.447952 5.157040 6.583546 7.539754 33 H 1.080752 2.852635 3.509392 4.807885 5.815251 34 H 4.299887 2.646998 1.921536 2.491960 3.072949 35 H 4.884267 2.750475 2.170751 1.093430 2.159263 36 H 8.073727 5.684194 5.842223 4.953428 5.699838 37 H 8.506712 6.461808 6.755383 6.299477 7.055700 38 H 9.960431 8.250239 8.487935 8.260340 8.861849 39 H 8.499504 7.238786 6.887385 7.047942 7.168261 40 H 6.749003 5.110084 4.581836 4.582216 4.738012 41 H 3.813101 3.795149 2.720214 3.876028 3.840835 42 H 5.327641 6.089445 5.430024 6.190786 6.117622 43 H 4.908626 5.047750 4.694008 5.099709 5.387349 44 H 2.742785 1.090917 2.192642 2.822188 4.234493 45 H 3.312841 1.091337 2.182382 2.746805 4.182192 46 H 5.962653 4.205552 2.767326 2.164726 1.092207 47 H 6.773797 4.714991 3.508107 2.174039 1.093154 48 H 5.768599 4.234669 2.813757 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227442 1.371450 0.000000 19 C 7.727873 6.611928 5.694783 0.000000 20 C 3.590197 2.535960 1.466983 4.227918 0.000000 21 C 4.717310 3.033425 2.501013 3.717644 1.402656 22 C 5.972028 4.411165 3.772068 2.451603 2.423883 23 C 6.315135 5.206992 4.265179 1.429617 2.798303 24 C 5.530866 4.942183 3.759606 2.452618 2.424002 25 C 4.147032 3.759841 2.481473 3.719105 1.402377 26 C 3.850643 6.217906 5.719953 10.216355 6.712019 27 C 4.871042 7.219241 6.525237 10.441390 7.321484 28 C 6.131767 8.519908 7.884572 11.775463 8.706527 29 C 6.577186 8.976056 8.528504 12.828300 9.503267 30 C 5.863446 8.197109 7.934465 12.654252 9.048458 31 C 4.511790 6.824905 6.573935 11.415886 7.714880 32 H 6.720153 7.863064 6.959904 8.695425 7.016803 33 H 5.681476 7.573201 7.148147 11.155421 7.987633 34 H 2.436892 4.156605 3.132855 7.031167 3.725036 35 H 2.120708 4.269697 4.331265 9.783946 5.693855 36 H 3.492679 1.080927 2.214340 6.611161 2.940938 37 H 4.824685 2.748087 2.727497 4.585438 2.162227 38 H 6.863810 5.080158 4.649511 2.670755 3.409359 39 H 6.174130 5.882035 4.631245 2.673092 3.409317 40 H 3.762967 4.024819 2.679405 4.595902 2.151646 41 H 4.892433 7.118443 6.248490 9.672633 6.856049 42 H 7.645438 10.047800 9.608847 13.844535 10.576384 43 H 6.507181 8.757250 8.636520 13.551197 9.826317 44 H 3.371669 5.091226 4.961218 9.805765 6.068759 45 H 2.549372 3.862303 3.478058 8.048798 4.410368 46 H 2.756477 4.803334 4.174724 8.524704 5.056562 47 H 2.704796 4.535489 4.423320 9.433470 5.598522 48 H 3.435122 5.728351 5.399932 10.195343 6.506723 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791480 2.429046 1.401640 0.000000 25 C 2.417301 2.791873 2.411676 1.386693 0.000000 26 C 7.973393 9.007101 8.960869 7.861631 6.659917 27 C 8.638471 9.534776 9.287748 8.077558 7.006646 28 C 10.024830 10.919623 10.648096 9.417697 8.373299 29 C 10.785931 11.781819 11.637544 10.461413 9.333817 30 C 10.268213 11.366947 11.386293 10.302779 9.082800 31 C 8.911395 10.036326 10.117492 9.084618 7.830174 32 H 7.767705 8.191954 7.916089 7.171656 6.692100 33 H 8.995941 9.946074 9.995671 9.097753 8.054931 34 H 5.045388 5.933022 5.779359 4.671362 3.485365 35 H 6.797183 8.063798 8.385252 7.525299 6.151676 36 H 2.940103 4.261137 5.278216 5.287656 4.288189 37 H 1.085653 2.136136 3.391482 3.876862 3.405033 38 H 2.150539 1.085186 2.157845 3.410460 3.877005 39 H 3.876700 3.410805 2.157243 1.085246 2.150991 40 H 3.398412 3.876550 3.397004 2.146094 1.084714 41 H 8.189315 8.969368 8.590499 7.329273 6.361929 42 H 11.864803 12.848397 12.675013 11.479330 10.375042 43 H 11.000149 12.151744 12.254357 11.216350 9.962926 44 H 7.014282 8.168942 8.489960 7.729653 6.501274 45 H 5.329165 6.429413 6.741149 6.042357 4.859206 46 H 6.421038 7.399523 7.261976 6.094392 4.867305 47 H 6.813268 7.961410 8.092917 7.109161 5.798048 48 H 7.821604 8.914090 8.894043 7.769086 6.492638 26 27 28 29 30 26 C 0.000000 27 C 1.394591 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430998 1.388063 0.000000 30 C 2.444552 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382965 2.727879 2.397245 1.386328 32 H 5.540049 5.452132 6.246961 7.041479 7.110347 33 H 3.005193 3.443733 3.813052 3.827488 3.426460 34 H 3.193453 3.610615 4.997684 5.877928 5.633164 35 H 2.759197 4.045882 5.007391 5.058979 4.098773 36 H 7.272041 8.294665 9.590868 10.017178 9.193731 37 H 8.274076 9.080773 10.453563 11.100054 10.457499 38 H 9.982478 10.553333 11.938888 12.772097 12.312960 39 H 8.089982 8.120117 9.405287 10.541994 10.525829 40 H 5.850267 6.084869 7.429942 8.437579 8.275461 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166026 43 H 3.412563 3.873736 3.384928 2.166175 1.084981 44 H 2.727350 3.960884 4.888638 4.939378 4.013486 45 H 3.452643 4.466923 5.684711 6.104944 5.407943 46 H 3.330329 3.687846 4.792087 5.498171 5.264230 47 H 4.011798 4.751965 5.685649 6.009993 5.441895 48 H 2.666240 3.208415 3.971875 4.291508 3.895797 31 32 33 34 35 31 C 0.000000 32 H 6.410374 0.000000 33 H 2.984188 4.160383 0.000000 34 H 4.430066 4.909358 4.875712 0.000000 35 H 2.818656 7.099817 4.744374 3.494970 0.000000 36 H 7.823384 8.663056 8.502213 5.195299 5.216847 37 H 9.077556 8.229574 9.178451 5.573936 6.813069 38 H 10.967971 8.938059 10.786105 6.955071 8.937252 39 H 9.385660 7.226793 9.370441 4.968776 8.062657 40 H 7.080479 6.353033 7.472020 2.715992 5.603379 41 H 3.370850 5.078051 4.009128 3.171223 4.529680 42 H 3.392097 7.805718 4.589866 6.932836 6.068850 43 H 2.137196 7.919108 3.974482 6.554144 4.569022 44 H 2.784333 5.161051 2.708201 3.634642 2.580656 45 H 4.090872 4.597300 3.803146 2.545208 3.048409 46 H 4.263320 7.282335 6.129573 2.637084 3.063331 47 H 4.439143 8.512268 6.751765 3.889857 2.521340 48 H 3.086529 7.768256 5.615616 3.735118 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326122 0.000000 38 H 4.728573 2.464891 0.000000 39 H 6.301699 4.962037 4.304055 0.000000 40 H 4.754028 4.300011 4.961699 2.480050 0.000000 41 H 8.193633 8.743124 10.008910 7.269840 5.398244 42 H 11.085442 12.184612 13.842994 11.518069 9.459391 43 H 9.705005 11.105783 13.066783 11.491578 9.196150 44 H 5.978307 7.015901 8.970769 8.255551 6.074875 45 H 4.762069 5.419434 7.242046 6.628842 4.570237 46 H 5.819563 6.867198 8.431472 6.313923 3.971774 47 H 5.435360 7.015094 8.902832 7.514476 5.115449 48 H 6.733446 8.114331 9.911770 8.023798 5.638254 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525545 0.000000 44 H 4.448046 5.935284 4.493586 0.000000 45 H 4.541764 7.160243 6.059357 1.774411 0.000000 46 H 3.525918 6.463371 6.099652 4.760782 4.392732 47 H 4.919663 6.934742 6.023503 4.926465 4.839242 48 H 3.562675 5.197688 4.597261 4.425900 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333913 0.0738604 0.0661336 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3306693216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2762913163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000007 0.000019 -0.000024 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2248 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2248 850. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 4 cycles NFock= 4 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 0.000000121 -0.000003489 -0.000002020 2 9 0.000000025 -0.000001710 -0.000001341 3 9 0.000002789 0.000003066 0.000001320 4 8 0.000001045 0.000000751 -0.000000123 5 7 -0.000001997 0.000001190 0.000000816 6 7 -0.000002139 0.000001808 0.000001674 7 7 -0.000002635 0.000002992 0.000002380 8 7 0.000000424 -0.000001178 -0.000000678 9 7 -0.000000427 0.000001765 0.000001002 10 6 -0.000003132 0.000001584 0.000002598 11 6 -0.000002570 0.000000859 0.000001860 12 6 -0.000001782 -0.000001269 -0.000000042 13 6 0.000000868 0.000001132 -0.000000171 14 6 0.000000045 -0.000002882 -0.000000798 15 6 0.000002773 -0.000000495 -0.000000965 16 6 0.000000077 -0.000001110 -0.000001637 17 6 -0.000000800 -0.000002645 -0.000002347 18 6 -0.000000189 -0.000001796 -0.000000436 19 6 0.000000136 0.000000969 0.000001276 20 6 0.000000144 -0.000001042 -0.000000683 21 6 -0.000001047 -0.000001374 -0.000001009 22 6 -0.000000788 -0.000000881 -0.000000360 23 6 -0.000000490 0.000000527 0.000000164 24 6 0.000000817 0.000000889 0.000000768 25 6 0.000000193 0.000000490 0.000000052 26 6 0.000000402 0.000000166 0.000000262 27 6 0.000001953 0.000001534 0.000000364 28 6 0.000001313 0.000002088 0.000001504 29 6 0.000001675 0.000001198 0.000000311 30 6 0.000000896 -0.000000001 -0.000000130 31 6 -0.000000458 -0.000000000 0.000000180 32 1 -0.000003125 0.000003297 0.000002938 33 1 -0.000002348 0.000000987 0.000001088 34 1 0.000000476 0.000000583 0.000000449 35 1 0.000000473 -0.000001729 -0.000001570 36 1 -0.000000904 -0.000003564 -0.000002405 37 1 -0.000001658 -0.000002431 -0.000001181 38 1 -0.000001730 -0.000001184 -0.000000357 39 1 0.000001288 0.000001866 0.000000915 40 1 0.000001454 0.000000605 0.000000094 41 1 0.000001646 0.000002089 0.000001104 42 1 0.000001693 0.000001623 0.000000743 43 1 0.000000457 -0.000000563 -0.000000594 44 1 -0.000001987 -0.000000912 -0.000000358 45 1 -0.000001820 -0.000000562 0.000000058 46 1 0.000002947 -0.000000339 -0.000001046 47 1 0.000002985 -0.000002019 -0.000002199 48 1 0.000002907 -0.000000884 -0.000001472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000985 RMS 0.000000158 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= 2.77D-11 DEPred=-3.39D-11 R=-8.18D-01 Trust test=-8.18D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00322 0.00337 0.00405 0.00844 Eigenvalues --- 0.01006 0.01200 0.01438 0.01643 0.01666 Eigenvalues --- 0.01812 0.01884 0.02039 0.02065 0.02120 Eigenvalues --- 0.02125 0.02145 0.02171 0.02187 0.02189 Eigenvalues --- 0.02191 0.02200 0.02217 0.02219 0.02224 Eigenvalues --- 0.02237 0.02243 0.02267 0.02306 0.02479 Eigenvalues --- 0.02508 0.02526 0.03165 0.03516 0.04159 Eigenvalues --- 0.04601 0.04894 0.04988 0.05447 0.05526 Eigenvalues --- 0.05641 0.05856 0.05917 0.06229 0.06970 Eigenvalues --- 0.07390 0.08296 0.08656 0.09364 0.12592 Eigenvalues --- 0.14755 0.15234 0.15717 0.15897 0.15987 Eigenvalues --- 0.15998 0.16001 0.16004 0.16006 0.16012 Eigenvalues --- 0.16026 0.16067 0.16218 0.16540 0.18440 Eigenvalues --- 0.19079 0.19952 0.21542 0.21995 0.22179 Eigenvalues --- 0.22750 0.23006 0.23320 0.23517 0.23805 Eigenvalues --- 0.24202 0.24755 0.24909 0.24968 0.25002 Eigenvalues --- 0.25131 0.25505 0.25788 0.25922 0.26855 Eigenvalues --- 0.27345 0.27902 0.29244 0.30532 0.30815 Eigenvalues --- 0.30962 0.33128 0.33900 0.34428 0.34495 Eigenvalues --- 0.34619 0.34637 0.34716 0.35011 0.35293 Eigenvalues --- 0.35360 0.35390 0.35407 0.35436 0.35481 Eigenvalues --- 0.35655 0.35905 0.35938 0.36220 0.36996 Eigenvalues --- 0.40471 0.40874 0.41394 0.42344 0.42676 Eigenvalues --- 0.42976 0.43746 0.45388 0.45929 0.46486 Eigenvalues --- 0.46564 0.46915 0.47103 0.47287 0.47462 Eigenvalues --- 0.47765 0.47919 0.48521 0.49845 0.50733 Eigenvalues --- 0.52082 0.52783 0.54071 0.55966 0.59026 Eigenvalues --- 0.64257 0.67380 1.26294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.92926556D-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= 2.62934306D-03 Quartic linear search produced a step of -0.66804. Iteration 1 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 -0.00000 -0.00000 -0.00000 -0.00000 3.28276 R2 3.24256 -0.00000 -0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 -0.00000 -0.00000 -0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 -0.00000 0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 -0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 -0.00000 -0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 -0.00000 0.00000 2.49457 R13 2.46291 0.00000 -0.00000 0.00000 0.00000 2.46291 R14 2.60019 0.00000 0.00000 -0.00000 0.00000 2.60019 R15 2.19757 -0.00000 -0.00000 -0.00000 -0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 -0.00000 -0.00000 -0.00000 -0.00000 2.93750 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R21 2.95413 0.00000 0.00000 0.00000 0.00000 2.95414 R22 2.87280 -0.00000 -0.00000 -0.00000 -0.00000 2.87280 R23 2.89683 -0.00000 -0.00000 -0.00000 -0.00000 2.89682 R24 2.83773 -0.00000 -0.00000 -0.00000 -0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 -0.00000 -0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04266 -0.00000 -0.00000 0.00000 -0.00000 2.04266 R31 2.77220 0.00000 0.00000 -0.00000 0.00000 2.77220 R32 2.70159 0.00000 0.00000 0.00000 0.00000 2.70159 R33 2.65064 -0.00000 0.00000 -0.00000 0.00000 2.65064 R34 2.65011 -0.00000 -0.00000 -0.00000 -0.00000 2.65011 R35 2.61885 0.00000 -0.00000 0.00000 0.00000 2.61885 R36 2.05159 -0.00000 -0.00000 0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R39 2.64872 -0.00000 -0.00000 0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R42 2.04981 0.00000 -0.00000 0.00000 -0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 0.00000 0.00000 -0.00000 0.00000 2.63899 R45 2.62241 -0.00000 -0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62306 -0.00000 -0.00000 0.00000 -0.00000 2.62306 R48 2.63020 0.00000 -0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 A1 1.56360 0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 -0.00000 0.00000 -0.00000 1.85554 A3 1.91563 -0.00000 -0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A5 2.25571 0.00000 0.00000 0.00000 0.00000 2.25571 A6 1.78470 0.00000 -0.00000 0.00000 -0.00000 1.78470 A7 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96261 0.00000 0.00000 -0.00000 0.00000 1.96261 A9 2.01258 0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.12078 0.00000 0.00000 0.00000 0.00000 2.12078 A11 2.14980 -0.00000 -0.00000 -0.00000 -0.00000 2.14980 A12 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A13 2.14376 -0.00000 -0.00000 -0.00000 -0.00000 2.14376 A14 2.21162 -0.00000 -0.00000 -0.00000 -0.00000 2.21162 A15 1.94228 -0.00000 -0.00000 -0.00000 -0.00000 1.94228 A16 1.90727 0.00000 -0.00000 -0.00000 -0.00000 1.90727 A17 1.86244 -0.00000 -0.00000 -0.00000 -0.00000 1.86244 A18 1.93284 0.00000 -0.00000 -0.00000 -0.00000 1.93284 A19 1.91829 0.00000 0.00000 0.00000 0.00000 1.91830 A20 1.89895 -0.00000 -0.00000 -0.00000 -0.00000 1.89895 A21 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A22 1.92994 -0.00000 -0.00000 -0.00000 -0.00000 1.92993 A23 1.87128 -0.00000 -0.00000 0.00000 -0.00000 1.87128 A24 1.91228 0.00000 0.00000 -0.00000 -0.00000 1.91228 A25 1.90100 0.00000 -0.00000 0.00000 -0.00000 1.90099 A26 1.93000 -0.00000 0.00000 -0.00000 0.00000 1.93000 A27 1.93818 -0.00000 -0.00000 -0.00000 -0.00000 1.93818 A28 1.91453 0.00000 0.00000 -0.00000 0.00000 1.91453 A29 1.89000 -0.00000 -0.00000 -0.00000 -0.00000 1.88999 A30 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A31 1.91048 0.00000 0.00000 0.00000 0.00000 1.91048 A32 1.89523 -0.00000 -0.00000 0.00000 0.00000 1.89523 A33 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A34 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A35 1.92768 0.00000 0.00000 0.00000 0.00000 1.92768 A36 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A37 1.89307 -0.00000 -0.00000 -0.00000 -0.00000 1.89307 A38 1.89331 -0.00000 -0.00000 -0.00000 -0.00000 1.89331 A39 1.98144 -0.00000 -0.00000 -0.00000 -0.00000 1.98143 A40 2.15194 -0.00000 -0.00000 0.00000 -0.00000 2.15193 A41 2.14982 0.00000 0.00000 -0.00000 0.00000 2.14982 A42 1.92663 0.00000 0.00000 -0.00000 0.00000 1.92663 A43 2.10986 -0.00000 -0.00000 0.00000 -0.00000 2.10986 A44 2.24635 -0.00000 0.00000 -0.00000 0.00000 2.24635 A45 1.99040 -0.00000 -0.00000 -0.00000 -0.00000 1.99040 A46 2.08340 -0.00000 -0.00000 -0.00000 -0.00000 2.08340 A47 2.20931 0.00000 0.00000 0.00000 0.00000 2.20931 A48 2.11640 -0.00000 -0.00000 -0.00000 -0.00000 2.11640 A49 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A50 2.07751 -0.00000 -0.00000 0.00000 -0.00000 2.07751 A51 2.10732 0.00000 0.00000 -0.00000 0.00000 2.10732 A52 2.09680 0.00000 0.00000 -0.00000 0.00000 2.09680 A53 2.07886 -0.00000 -0.00000 0.00000 -0.00000 2.07886 A54 2.08960 0.00000 0.00000 -0.00000 0.00000 2.08960 A55 2.10315 -0.00000 -0.00000 0.00000 -0.00000 2.10315 A56 2.09039 -0.00000 0.00000 0.00000 0.00000 2.09039 A57 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A58 2.09530 0.00000 0.00000 -0.00000 0.00000 2.09530 A59 2.09515 -0.00000 -0.00000 0.00000 -0.00000 2.09515 A60 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A61 2.09069 0.00000 0.00000 -0.00000 0.00000 2.09069 A62 2.10254 -0.00000 -0.00000 0.00000 -0.00000 2.10254 A63 2.10677 0.00000 0.00000 -0.00000 0.00000 2.10677 A64 2.08121 0.00000 0.00000 0.00000 0.00000 2.08122 A65 2.09517 -0.00000 -0.00000 -0.00000 -0.00000 2.09517 A66 2.09898 -0.00000 -0.00000 -0.00000 -0.00000 2.09898 A67 2.13707 0.00000 0.00000 -0.00000 0.00000 2.13707 A68 2.04640 0.00000 0.00000 0.00000 0.00000 2.04640 A69 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A70 2.08630 -0.00000 -0.00000 -0.00000 -0.00000 2.08630 A71 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A72 2.07231 0.00000 0.00000 0.00000 0.00000 2.07231 A73 2.07674 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A74 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 A75 2.06458 0.00000 -0.00000 -0.00000 -0.00000 2.06458 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12072 -0.00000 -0.00000 -0.00000 -0.00000 2.12072 A78 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A79 2.12051 -0.00000 -0.00000 -0.00000 -0.00000 2.12051 A80 2.08078 0.00000 0.00000 0.00000 0.00000 2.08078 A81 2.08417 0.00000 0.00000 0.00000 0.00000 2.08417 A82 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 A83 2.14519 -0.00000 -0.00000 -0.00000 -0.00000 2.14518 A84 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 A85 3.14356 0.00000 0.00000 0.00000 0.00000 3.14356 D1 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D2 -3.14136 -0.00000 -0.00001 0.00000 -0.00001 -3.14136 D3 0.00790 0.00000 0.00000 -0.00000 -0.00000 0.00790 D4 -3.10772 0.00000 -0.00000 0.00000 -0.00000 -3.10773 D5 1.24370 -0.00000 -0.00001 -0.00000 -0.00001 1.24368 D6 -0.87011 -0.00000 -0.00001 -0.00000 -0.00001 -0.87013 D7 -2.97543 -0.00000 -0.00001 0.00000 -0.00001 -2.97544 D8 0.00999 -0.00000 -0.00000 -0.00000 -0.00000 0.00999 D9 3.05716 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.14136 D119 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D120 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D121 3.13144 0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D123 -0.00960 0.00000 0.00000 -0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.740438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996033 7.975383 6.694663 2 9 0 -2.036657 10.788268 2.824817 3 9 0 2.442098 9.510217 0.036110 4 8 0 1.048094 8.396550 4.482557 5 7 0 1.087732 11.140178 5.107579 6 7 0 2.084954 10.850288 5.968431 7 7 0 2.744819 12.432051 4.489429 8 7 0 -0.526545 7.362006 6.472478 9 7 0 3.815080 4.284332 11.924575 10 6 0 3.051665 11.652169 5.558110 11 6 0 1.500522 12.074893 4.231079 12 6 0 -0.147770 10.400166 5.136145 13 6 0 -0.088379 9.166230 4.192635 14 6 0 -1.387538 8.313680 4.363319 15 6 0 -1.368858 7.090653 3.439339 16 6 0 -1.516091 7.867549 5.791407 17 6 0 -2.201058 7.295140 8.054646 18 6 0 -0.886213 7.038911 7.760700 19 6 0 3.019057 4.755521 11.219828 20 6 0 0.114872 6.460425 8.663598 21 6 0 -0.087489 6.430240 10.051251 22 6 0 0.859755 5.869569 10.893228 23 6 0 2.038452 5.333130 10.354618 24 6 0 2.256421 5.367082 8.970446 25 6 0 1.300037 5.926927 8.136887 26 6 0 0.049266 9.649099 2.757729 27 6 0 1.190361 9.339219 2.018295 28 6 0 1.331660 9.823195 0.725406 29 6 0 0.368001 10.619995 0.122751 30 6 0 -0.775743 10.936120 0.850174 31 6 0 -0.914295 10.450020 2.141071 32 1 0 4.012264 11.679205 6.054001 33 1 0 0.868779 12.458164 3.442391 34 1 0 0.877237 7.968551 5.343916 35 1 0 -2.246353 8.943782 4.116342 36 1 0 -2.738767 7.101297 8.972086 37 1 0 -0.984115 6.866192 10.480961 38 1 0 0.700711 5.851253 11.966540 39 1 0 3.170895 4.952751 8.558349 40 1 0 1.460656 5.949620 7.064371 41 1 0 1.965619 8.728229 2.463819 42 1 0 0.514323 10.982065 -0.889160 43 1 0 -1.561646 11.555045 0.430087 44 1 0 -0.969829 11.060778 4.857019 45 1 0 -0.293872 10.073089 6.167015 46 1 0 -0.484268 6.483148 3.642698 47 1 0 -2.260348 6.477192 3.593927 48 1 0 -1.340818 7.403444 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879388 0.000000 3 F 8.733001 5.428587 0.000000 4 O 4.628796 4.240766 4.791074 0.000000 5 N 5.404803 3.885440 5.496443 2.814200 0.000000 6 N 5.882935 5.183997 6.092272 3.050202 1.348909 7 N 7.594888 5.323106 5.334867 4.377692 2.190201 8 N 2.554206 5.227346 7.406382 2.740357 4.329368 9 N 9.347037 12.623375 13.058735 8.941487 10.045521 10 C 7.168344 5.840225 5.954160 3.971167 2.078977 11 C 6.564620 4.018036 5.006186 3.714584 1.346232 12 C 4.052302 3.010108 5.788764 2.423168 1.440451 13 C 4.016555 2.880576 4.878354 1.402865 2.473223 14 C 2.852519 2.985286 5.901064 2.439956 3.830140 15 C 3.745341 3.807355 5.653286 2.938593 5.021605 16 C 1.737160 4.195502 7.175588 2.927110 4.237643 17 C 1.715887 6.291270 9.526930 4.952769 5.855396 18 C 2.542588 6.304295 8.766658 4.041157 5.268386 19 C 8.186937 11.507844 12.166165 7.907757 9.047289 20 C 3.981147 7.579621 9.441968 4.701126 5.957501 21 C 4.702529 8.661005 10.779060 6.013841 6.928532 22 C 6.076965 9.883423 11.560067 6.893316 7.829752 23 C 6.761864 10.151992 11.139237 6.696750 7.883977 24 C 6.290524 9.251407 9.849996 5.547872 7.043878 25 C 4.973167 7.936261 8.931230 4.417765 6.033222 26 C 5.251154 2.377663 3.626588 2.354053 2.970442 27 C 6.422956 3.628204 2.350562 2.642244 3.577383 28 C 7.601010 4.084660 1.343934 4.028884 4.582291 29 C 7.842239 3.621030 2.353931 4.941066 5.063311 30 C 6.917637 2.347548 3.612534 4.792703 4.651847 31 C 5.585039 1.357062 4.071789 3.681068 3.644805 32 H 7.952671 6.914538 6.586725 4.693780 3.120762 33 H 6.753470 3.407566 4.771633 4.196523 2.134919 34 H 4.102046 4.773619 5.744417 0.976891 3.187378 35 H 2.854392 2.261446 6.241051 3.359607 4.113737 36 H 2.452931 7.202474 10.606410 6.014472 6.774147 37 H 4.428790 8.666434 11.305960 6.515576 7.171663 38 H 6.780157 10.744226 12.599826 7.912599 8.669940 39 H 7.116223 9.697693 9.691760 5.742658 7.384554 40 H 4.909428 7.322399 7.939618 3.580984 5.559677 41 H 6.563902 4.515783 2.594669 2.242134 3.684787 42 H 8.881278 4.509843 2.595916 5.985411 6.026166 43 H 7.356382 2.558968 4.512927 5.762754 5.391684 44 H 4.123360 2.311325 6.106280 3.363085 2.074281 45 H 3.461280 3.836543 6.737236 2.729296 2.042036 46 H 4.224952 4.648967 5.543847 2.591255 5.128839 47 H 3.521416 4.384854 6.631011 3.926752 5.936684 48 H 4.645126 3.482571 4.929561 3.326010 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386582 6.351351 0.000000 9 N 9.032207 11.082065 7.618867 0.000000 10 C 1.321327 1.358105 5.660844 9.767277 0.000000 11 C 2.204452 1.320068 5.598587 11.191063 2.084646 12 C 2.424947 3.593587 3.340610 9.959437 3.461495 13 C 3.273054 4.333668 2.940221 9.942475 4.231346 14 C 4.590094 5.835516 2.468916 10.023745 5.681510 15 C 5.697366 6.823163 3.159598 10.331887 6.696092 16 C 4.679273 6.378493 1.303317 8.881249 5.936512 17 C 5.946535 7.972473 2.304717 7.761137 7.266876 18 C 5.154285 7.278156 1.375960 6.857676 6.452939 19 C 8.099130 10.212863 6.473205 1.162902 8.922996 20 C 5.515074 7.746006 2.454642 5.390816 6.724806 21 C 6.397324 8.658958 3.724053 4.831595 7.570412 22 C 7.110717 9.360997 4.867465 3.508647 8.167399 23 C 7.048392 9.235478 5.076076 2.592518 7.997708 24 C 6.253562 8.380443 4.238450 3.511217 7.195746 25 C 5.436706 7.596576 2.857640 4.834268 6.518948 26 C 3.986915 4.243773 4.400195 11.269124 4.568241 27 C 4.322870 4.253052 5.166903 11.426960 4.620009 28 C 5.395524 4.792809 6.522210 12.738437 5.445970 29 C 6.096961 5.291568 7.192617 13.831342 6.149030 30 C 5.864086 5.279805 6.666836 13.710007 6.109537 31 C 4.878974 4.778320 5.333598 12.493984 5.371234 32 H 2.099750 2.149669 6.278067 9.443869 1.081383 33 H 3.231907 2.148603 6.090910 12.142473 3.144978 34 H 3.186378 4.913333 1.900566 8.093792 4.282879 35 H 5.081853 6.100739 3.318303 10.927944 6.122341 36 H 6.807728 8.864585 3.348124 7.720453 8.117559 37 H 6.756859 8.987891 4.064866 5.637578 7.964142 38 H 7.929930 10.168208 5.828657 3.486589 8.957990 39 H 6.532066 8.525114 4.881232 3.491882 7.341516 40 H 5.060374 7.092342 2.508812 5.651378 6.108944 41 H 4.098741 4.292848 4.913939 10.614831 4.393581 42 H 7.036391 6.000566 8.269338 14.830591 6.960922 43 H 6.668405 5.982728 7.427214 14.625174 6.898456 44 H 3.257490 3.976697 4.060434 10.897978 4.124765 45 H 2.510436 4.196741 2.738142 9.140170 3.749250 46 H 5.575110 6.821539 2.963416 9.586902 6.549076 47 H 6.606352 7.830323 3.474913 10.541307 7.671759 48 H 6.033687 6.810086 4.160846 11.277255 6.882437 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743954 2.547098 1.563262 0.000000 15 C 5.805415 3.914471 2.552469 1.532933 0.000000 16 C 5.407062 2.952256 2.506194 1.501664 2.481425 17 C 7.153139 4.730203 4.783255 3.914733 4.694192 18 C 6.596653 4.328004 4.230025 3.663135 4.348538 19 C 10.233365 8.882680 8.859568 8.893272 9.232695 20 C 7.286254 5.294663 5.229933 4.917742 5.467314 21 C 8.261857 6.318403 6.465990 6.131072 6.767233 22 C 9.126930 7.394959 7.527608 7.325552 7.875165 23 C 9.123511 7.595187 7.562149 7.517762 7.906942 24 C 8.247891 6.768599 6.539043 6.571643 6.834215 25 C 7.286495 5.577675 5.289414 5.211474 5.526682 26 C 3.187693 2.501958 1.520218 2.534890 3.003550 27 C 3.532213 3.554884 2.528410 3.632689 3.691208 28 C 4.169940 4.687881 3.803917 4.786134 4.703724 29 C 4.503076 5.044647 4.345764 5.136479 5.145161 30 C 4.231868 4.364762 3.844090 4.426474 4.673669 31 C 3.583251 3.092009 2.557180 3.118700 3.630079 32 H 3.128651 4.447953 5.157034 6.583542 7.539744 33 H 1.080752 2.852636 3.509394 4.807891 5.815256 34 H 4.299876 2.646991 1.921535 2.491964 3.072956 35 H 4.884271 2.750474 2.170751 1.093431 2.159263 36 H 8.073746 5.684210 5.842231 4.953426 5.699830 37 H 8.506763 6.461850 6.755411 6.299486 7.055697 38 H 9.960459 8.250262 8.487952 8.260345 8.861850 39 H 8.499430 7.238740 6.887360 7.047938 7.168281 40 H 6.748933 5.110035 4.581807 4.582213 4.738034 41 H 3.813094 3.795144 2.720212 3.876031 3.840838 42 H 5.327637 6.089440 5.430023 6.190791 6.117627 43 H 4.908631 5.047750 4.694009 5.099713 5.387351 44 H 2.742784 1.090917 2.192641 2.822192 4.234493 45 H 3.312841 1.091337 2.182384 2.746806 4.182193 46 H 5.962650 4.205549 2.767324 2.164726 1.092207 47 H 6.773800 4.714992 3.508108 2.174040 1.093154 48 H 5.768602 4.234668 2.813758 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611932 5.694785 0.000000 20 C 3.590197 2.535962 1.466984 4.227920 0.000000 21 C 4.717312 3.033424 2.501013 3.717645 1.402656 22 C 5.972030 4.411165 3.772068 2.451603 2.423884 23 C 6.315137 5.206995 4.265180 1.429618 2.798304 24 C 5.530866 4.942188 3.759607 2.452619 2.424002 25 C 4.147031 3.759845 2.481474 3.719106 1.402376 26 C 3.850645 6.217911 5.719958 10.216354 6.712021 27 C 4.871044 7.219247 6.525243 10.441390 7.321488 28 C 6.131770 8.519913 7.884577 11.775463 8.706531 29 C 6.577189 8.976062 8.528509 12.828299 9.503271 30 C 5.863448 8.197114 7.934470 12.654250 9.048460 31 C 4.511792 6.824910 6.573939 11.415884 7.714882 32 H 6.720148 7.863077 6.959901 8.695380 7.016789 33 H 5.681481 7.573216 7.148152 11.155399 7.987631 34 H 2.436897 4.156614 3.132863 7.031166 3.725041 35 H 2.120708 4.269697 4.331265 9.783945 5.693854 36 H 3.492678 1.080927 2.214341 6.611168 2.940941 37 H 4.824690 2.748082 2.727497 4.585437 2.162228 38 H 6.863813 5.080156 4.649511 2.670756 3.409359 39 H 6.174129 5.882040 4.631246 2.673093 3.409317 40 H 3.762967 4.024826 2.679408 4.595901 2.151647 41 H 4.892435 7.118448 6.248495 9.672633 6.856053 42 H 7.645441 10.047805 9.608852 13.844535 10.576388 43 H 6.507184 8.757256 8.636525 13.551195 9.826320 44 H 3.371675 5.091245 4.961226 9.805754 6.068761 45 H 2.549374 3.862320 3.478065 8.048786 4.410367 46 H 2.756479 4.803331 4.174731 8.524722 5.056572 47 H 2.704797 4.535479 4.423321 9.433484 5.598527 48 H 3.435122 5.728346 5.399935 10.195357 6.506729 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417300 2.791873 2.411676 1.386693 0.000000 26 C 7.973407 9.007113 8.960869 7.861619 6.659905 27 C 8.638487 9.534789 9.287749 8.077547 7.006635 28 C 10.024845 10.919636 10.648097 9.417687 8.373288 29 C 10.785946 11.781831 11.637544 10.461402 9.333806 30 C 10.268226 11.366957 11.386292 10.302768 9.082789 31 C 8.911408 10.036335 10.117491 9.084605 7.830162 32 H 7.767729 8.191966 7.916054 7.171578 6.692032 33 H 8.995963 9.946086 9.995655 9.097713 8.054894 34 H 5.045404 5.933034 5.779360 4.671350 3.485351 35 H 6.797186 8.063800 8.385252 7.525296 6.151672 36 H 2.940100 4.261138 5.278222 5.287665 4.288197 37 H 1.085653 2.136135 3.391482 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876700 3.410805 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146093 1.084714 41 H 8.189331 8.969382 8.590501 7.329262 6.361918 42 H 11.864817 12.848409 12.675014 11.479320 10.375032 43 H 11.000162 12.151754 12.254356 11.216339 9.962916 44 H 7.014304 8.168956 8.489953 7.729628 6.501249 45 H 5.329187 6.429427 6.741140 6.042328 4.859177 46 H 6.421043 7.399532 7.261992 6.094414 4.867326 47 H 6.813263 7.961409 8.092929 7.109184 5.798069 48 H 7.821607 8.914097 8.894055 7.769102 6.492652 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540045 5.452119 6.246946 7.041470 7.110345 33 H 3.005198 3.443732 3.813047 3.827487 3.426465 34 H 3.193453 3.610614 4.997683 5.877928 5.633163 35 H 2.759198 4.045884 5.007394 5.058983 4.098776 36 H 7.272047 8.294671 9.590873 10.017184 9.193737 37 H 8.274102 9.080800 10.453590 11.100080 10.457524 38 H 9.982496 10.553353 11.938908 12.772115 12.312976 39 H 8.089960 8.120094 9.405265 10.541972 10.525808 40 H 5.850242 6.084844 7.429920 8.437558 8.275441 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727345 3.960876 4.888628 4.939369 4.013479 45 H 3.452643 4.466922 5.684708 6.104941 5.407940 46 H 3.330326 3.687846 4.792087 5.498171 5.264229 47 H 4.011800 4.751969 5.685655 6.010000 5.441900 48 H 2.666241 3.208422 3.971884 4.291515 3.895800 31 32 33 34 35 31 C 0.000000 32 H 6.410375 0.000000 33 H 2.984197 4.160382 0.000000 34 H 4.430066 4.909335 4.875704 0.000000 35 H 2.818657 7.099814 4.744380 3.494972 0.000000 36 H 7.823389 8.663076 8.502231 5.195309 5.216845 37 H 9.077581 8.229634 9.178499 5.573963 6.813076 38 H 10.967987 8.938094 10.786131 6.955089 8.937255 39 H 9.385638 7.226676 9.370378 4.968753 8.062651 40 H 7.080457 6.352929 7.471961 2.715958 5.603374 41 H 3.370850 5.078033 4.009124 3.171222 4.529681 42 H 3.392097 7.805708 4.589863 6.932836 6.068854 43 H 2.137197 7.919110 3.974490 6.554144 4.569025 44 H 2.784328 5.161053 2.708198 3.634637 2.580657 45 H 4.090871 4.597303 3.803145 2.545205 3.048406 46 H 4.263317 7.282321 6.129574 2.637093 3.063331 47 H 4.439145 8.512260 6.751772 3.889865 2.521344 48 H 3.086529 7.768249 5.615622 3.735126 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326109 0.000000 38 H 4.728569 2.464890 0.000000 39 H 6.301709 4.962036 4.304055 0.000000 40 H 4.754040 4.300012 4.961699 2.480047 0.000000 41 H 8.193638 8.743151 10.008931 7.269816 5.398216 42 H 11.085447 12.184638 13.843013 11.518048 9.459372 43 H 9.705011 11.105808 13.066799 11.491557 9.196131 44 H 5.978328 7.015945 8.970794 8.255509 6.074833 45 H 4.762089 5.419480 7.242071 6.628798 4.570188 46 H 5.819558 6.867199 8.431478 6.313950 3.971805 47 H 5.435346 7.015079 8.902826 7.514506 5.115485 48 H 6.733438 8.114331 9.911774 8.023818 5.638275 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448038 5.935274 4.493581 0.000000 45 H 4.541763 7.160239 6.059355 1.774411 0.000000 46 H 3.525917 6.463372 6.099651 4.760781 4.392733 47 H 4.919666 6.934750 6.023509 4.926469 4.839244 48 H 3.562682 5.197696 4.597262 4.425898 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333914 0.0738606 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307773266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763993354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= -0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000003 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2248 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2248 850. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 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 -0.000000270 -0.000003282 -0.000002168 2 9 -0.000000380 -0.000001532 -0.000000992 3 9 0.000002530 0.000003133 0.000001555 4 8 0.000000774 0.000000885 0.000000378 5 7 -0.000002078 0.000000738 0.000001150 6 7 -0.000002477 0.000001479 0.000001544 7 7 -0.000002802 0.000002465 0.000002419 8 7 0.000000432 -0.000000992 -0.000000859 9 7 -0.000000230 0.000001654 0.000001242 10 6 -0.000002918 0.000002403 0.000002447 11 6 -0.000002516 0.000001233 0.000001549 12 6 -0.000001449 -0.000000292 0.000000138 13 6 0.000000186 -0.000000111 -0.000000102 14 6 0.000000873 -0.000001298 -0.000001153 15 6 0.000002572 -0.000001085 -0.000001396 16 6 0.000000404 -0.000001771 -0.000001315 17 6 -0.000000567 -0.000002886 -0.000001909 18 6 -0.000000179 -0.000001611 -0.000001041 19 6 -0.000000416 0.000001221 0.000000661 20 6 -0.000000152 -0.000000933 -0.000000573 21 6 -0.000000976 -0.000001431 -0.000000695 22 6 -0.000000924 -0.000000815 -0.000000317 23 6 -0.000000149 0.000000391 0.000000407 24 6 0.000000664 0.000000904 0.000000642 25 6 0.000000687 0.000000237 0.000000014 26 6 0.000000707 0.000000352 0.000000118 27 6 0.000001473 0.000001547 0.000000690 28 6 0.000001768 0.000002003 0.000000921 29 6 0.000001492 0.000001227 0.000000515 30 6 0.000000746 0.000000053 -0.000000186 31 6 0.000000285 -0.000000338 -0.000000350 32 1 -0.000003215 0.000003186 0.000003032 33 1 -0.000002296 0.000000962 0.000001206 34 1 0.000000558 0.000000500 0.000000230 35 1 0.000000455 -0.000002035 -0.000001524 36 1 -0.000000918 -0.000003565 -0.000002288 37 1 -0.000001656 -0.000002342 -0.000001212 38 1 -0.000001695 -0.000001145 -0.000000418 39 1 0.000001243 0.000001869 0.000000962 40 1 0.000001316 0.000000653 0.000000102 41 1 0.000001707 0.000002146 0.000001076 42 1 0.000001774 0.000001608 0.000000683 43 1 0.000000433 -0.000000565 -0.000000499 44 1 -0.000001917 -0.000001051 -0.000000241 45 1 -0.000001844 -0.000000731 -0.000000056 46 1 0.000002989 -0.000000327 -0.000000975 47 1 0.000003017 -0.000001909 -0.000002099 48 1 0.000002942 -0.000000801 -0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001507 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 0.000000026 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 57 DE= -5.91D-11 DEPred=-4.74D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00300 0.00337 0.00410 0.00841 Eigenvalues --- 0.01010 0.01206 0.01429 0.01635 0.01665 Eigenvalues --- 0.01809 0.01883 0.02037 0.02065 0.02122 Eigenvalues --- 0.02126 0.02147 0.02171 0.02184 0.02190 Eigenvalues --- 0.02193 0.02200 0.02217 0.02218 0.02224 Eigenvalues --- 0.02238 0.02243 0.02269 0.02305 0.02482 Eigenvalues --- 0.02512 0.02527 0.03166 0.03517 0.04185 Eigenvalues --- 0.04608 0.04900 0.05034 0.05451 0.05534 Eigenvalues --- 0.05649 0.05897 0.05921 0.06249 0.07105 Eigenvalues --- 0.07396 0.08297 0.08662 0.09383 0.12598 Eigenvalues --- 0.14794 0.15277 0.15741 0.15897 0.15986 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16028 0.16065 0.16214 0.16530 0.18477 Eigenvalues --- 0.19096 0.19911 0.21582 0.22005 0.22236 Eigenvalues --- 0.22831 0.23010 0.23314 0.23515 0.23810 Eigenvalues --- 0.24149 0.24759 0.24913 0.24978 0.25002 Eigenvalues --- 0.25136 0.25521 0.25794 0.25935 0.26921 Eigenvalues --- 0.27423 0.27852 0.29236 0.30536 0.30816 Eigenvalues --- 0.30960 0.33131 0.33906 0.34431 0.34502 Eigenvalues --- 0.34622 0.34654 0.34726 0.35012 0.35296 Eigenvalues --- 0.35360 0.35391 0.35411 0.35437 0.35482 Eigenvalues --- 0.35656 0.35908 0.35933 0.36235 0.36946 Eigenvalues --- 0.40449 0.41187 0.41379 0.42343 0.42716 Eigenvalues --- 0.42992 0.43855 0.45388 0.46015 0.46492 Eigenvalues --- 0.46560 0.46926 0.47128 0.47303 0.47495 Eigenvalues --- 0.47814 0.47946 0.48594 0.50026 0.50746 Eigenvalues --- 0.52072 0.52772 0.54071 0.55955 0.59034 Eigenvalues --- 0.64294 0.67486 1.26328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.31044161D-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= 2.63073050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 -0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 0.00000 0.00000 -0.00000 -0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 -0.00000 0.00000 -0.00000 -0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 -0.00000 0.00000 -0.00000 -0.00000 2.72206 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.56645 0.00000 0.00000 0.00000 0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 0.00000 0.00000 0.00000 0.00000 2.95414 R22 2.87280 0.00000 0.00000 0.00000 0.00000 2.87280 R23 2.89682 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R26 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59167 0.00000 0.00000 0.00000 0.00000 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R34 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 -0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63540 0.00000 0.00000 0.00000 0.00000 2.63540 R44 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R45 2.62241 -0.00000 0.00000 -0.00000 -0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R51 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 0.00000 0.00000 0.00000 0.00000 1.56360 A2 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A3 1.91563 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00024 D104 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D105 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D106 3.09919 0.00000 0.00000 0.00000 0.00000 3.09919 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D110 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D113 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D114 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D115 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D116 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D117 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D118 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D119 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D120 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D121 3.13145 -0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.765781D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7372 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7159 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3571 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3439 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4029 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9769 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3489 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3462 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4405 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3213 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3581 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3201 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3033 -DE/DX = 0.0 ! ! R14 R(8,18) 1.376 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1629 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0808 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5545 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0909 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0913 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5633 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5202 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5329 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5017 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0934 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0922 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0932 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0931 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3715 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0809 -DE/DX = 0.0 ! ! R31 R(18,20) 1.467 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4296 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4027 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4024 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0857 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4026 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0852 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4016 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3867 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0852 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0847 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3946 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3965 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3877 -DE/DX = 0.0 ! ! R46 R(27,41) 1.083 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3881 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3918 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0847 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3863 -DE/DX = 0.0 ! ! R51 R(30,43) 1.085 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5876 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3147 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7574 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.7327 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2428 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.2555 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2163 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.4492 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.3123 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5118 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1744 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4543 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8282 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7167 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.2845 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.2786 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.71 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7433 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9104 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.8017 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.9398 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5771 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2166 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5658 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.919 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5809 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0494 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.6944 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.2886 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7085 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4623 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.5885 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.9629 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.6438 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4482 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7856 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.465 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4787 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5278 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.2967 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.1755 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3877 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.886 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7065 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0417 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3702 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5841 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2606 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7069 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.0324 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7408 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1379 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1101 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7252 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.5016 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7704 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9047 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0517 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0434 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7455 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7876 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4667 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7092 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2449 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0445 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2628 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4451 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.25 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9869 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5363 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4742 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.7349 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9881 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.2769 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2919 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1998 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5082 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2843 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.496 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2197 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4143 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6727 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.91 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9306 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1127 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0021 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) -179.9869 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4529 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.0596 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.2578 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.8545 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.4804 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5724 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.162 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.6983 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.6118 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.6915 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.6187 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.2156 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.1719 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.6881 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 83.2051 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -39.4073 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -156.8912 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2845 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2781 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.114 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6685 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4796 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.8455 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4613 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5276 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.832 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8545 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.5455 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.2629 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.6599 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.3105 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.9722 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.105 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.443 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.2743 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.3515 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.0559 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.3805 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.2675 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.6102 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.9533 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.3986 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.5431 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.0204 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.6685 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -2.305 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8798 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.6175 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9573 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.9284 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4968 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.4442 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.641 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.23 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.984 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.2128 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.3418 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.9569 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.8463 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2827 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.9249 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.063 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.8364 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1757 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.759 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2289 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8124 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9327 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.5516 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.7033 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5561 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.3659 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.2247 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.8533 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3786 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.847 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6988 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.0756 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5729 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0015 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5033 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9223 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3959 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.7957 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.391 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 1.0088 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9113 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.109 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.507 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.2953 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8966 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0651 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3014 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8671 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0089 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5799 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8214 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2504 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.6841 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.7342 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0138 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.4322 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.7799 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.5704 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4238 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0735 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9308 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0617 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.518 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.3511 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9468 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0236 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.078 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8452 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0186 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9868 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9035 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0647 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4186 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0576 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5503 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996033 7.975383 6.694663 2 9 0 -2.036657 10.788268 2.824817 3 9 0 2.442098 9.510217 0.036110 4 8 0 1.048094 8.396550 4.482557 5 7 0 1.087732 11.140178 5.107579 6 7 0 2.084954 10.850288 5.968431 7 7 0 2.744819 12.432051 4.489429 8 7 0 -0.526545 7.362006 6.472478 9 7 0 3.815080 4.284332 11.924575 10 6 0 3.051665 11.652169 5.558110 11 6 0 1.500522 12.074893 4.231079 12 6 0 -0.147770 10.400166 5.136145 13 6 0 -0.088379 9.166230 4.192635 14 6 0 -1.387538 8.313680 4.363319 15 6 0 -1.368858 7.090653 3.439339 16 6 0 -1.516091 7.867549 5.791407 17 6 0 -2.201058 7.295140 8.054646 18 6 0 -0.886213 7.038911 7.760700 19 6 0 3.019057 4.755521 11.219828 20 6 0 0.114872 6.460425 8.663598 21 6 0 -0.087489 6.430240 10.051251 22 6 0 0.859755 5.869569 10.893228 23 6 0 2.038452 5.333130 10.354618 24 6 0 2.256421 5.367082 8.970446 25 6 0 1.300037 5.926927 8.136887 26 6 0 0.049266 9.649099 2.757729 27 6 0 1.190361 9.339219 2.018295 28 6 0 1.331660 9.823195 0.725406 29 6 0 0.368001 10.619995 0.122751 30 6 0 -0.775743 10.936120 0.850174 31 6 0 -0.914295 10.450020 2.141071 32 1 0 4.012264 11.679205 6.054001 33 1 0 0.868779 12.458164 3.442391 34 1 0 0.877237 7.968551 5.343916 35 1 0 -2.246353 8.943782 4.116342 36 1 0 -2.738767 7.101297 8.972086 37 1 0 -0.984115 6.866192 10.480961 38 1 0 0.700711 5.851253 11.966540 39 1 0 3.170895 4.952751 8.558349 40 1 0 1.460656 5.949620 7.064371 41 1 0 1.965619 8.728229 2.463819 42 1 0 0.514323 10.982065 -0.889160 43 1 0 -1.561646 11.555045 0.430087 44 1 0 -0.969829 11.060778 4.857019 45 1 0 -0.293872 10.073089 6.167015 46 1 0 -0.484268 6.483148 3.642698 47 1 0 -2.260348 6.477192 3.593927 48 1 0 -1.340818 7.403444 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879388 0.000000 3 F 8.733001 5.428587 0.000000 4 O 4.628796 4.240766 4.791074 0.000000 5 N 5.404803 3.885440 5.496443 2.814200 0.000000 6 N 5.882935 5.183997 6.092272 3.050202 1.348909 7 N 7.594888 5.323106 5.334867 4.377692 2.190201 8 N 2.554206 5.227346 7.406382 2.740357 4.329368 9 N 9.347037 12.623375 13.058735 8.941487 10.045521 10 C 7.168344 5.840225 5.954160 3.971167 2.078977 11 C 6.564620 4.018036 5.006186 3.714584 1.346232 12 C 4.052302 3.010108 5.788764 2.423168 1.440451 13 C 4.016555 2.880576 4.878354 1.402865 2.473223 14 C 2.852519 2.985286 5.901064 2.439956 3.830140 15 C 3.745341 3.807355 5.653286 2.938593 5.021605 16 C 1.737160 4.195502 7.175588 2.927110 4.237643 17 C 1.715887 6.291270 9.526930 4.952769 5.855396 18 C 2.542588 6.304295 8.766658 4.041157 5.268386 19 C 8.186937 11.507844 12.166165 7.907757 9.047289 20 C 3.981147 7.579621 9.441968 4.701126 5.957501 21 C 4.702529 8.661005 10.779060 6.013841 6.928532 22 C 6.076965 9.883423 11.560067 6.893316 7.829752 23 C 6.761864 10.151992 11.139237 6.696750 7.883977 24 C 6.290524 9.251407 9.849996 5.547872 7.043878 25 C 4.973167 7.936261 8.931230 4.417765 6.033222 26 C 5.251154 2.377663 3.626588 2.354053 2.970442 27 C 6.422956 3.628204 2.350562 2.642244 3.577383 28 C 7.601010 4.084660 1.343934 4.028884 4.582291 29 C 7.842239 3.621030 2.353931 4.941066 5.063311 30 C 6.917637 2.347548 3.612534 4.792703 4.651847 31 C 5.585039 1.357062 4.071789 3.681068 3.644805 32 H 7.952671 6.914538 6.586725 4.693780 3.120762 33 H 6.753470 3.407566 4.771633 4.196523 2.134919 34 H 4.102046 4.773619 5.744417 0.976891 3.187378 35 H 2.854392 2.261446 6.241051 3.359607 4.113737 36 H 2.452931 7.202474 10.606410 6.014472 6.774147 37 H 4.428790 8.666434 11.305960 6.515576 7.171663 38 H 6.780157 10.744226 12.599826 7.912599 8.669940 39 H 7.116223 9.697693 9.691760 5.742658 7.384554 40 H 4.909428 7.322399 7.939618 3.580984 5.559677 41 H 6.563902 4.515783 2.594669 2.242134 3.684787 42 H 8.881278 4.509843 2.595916 5.985411 6.026166 43 H 7.356382 2.558968 4.512927 5.762754 5.391684 44 H 4.123360 2.311325 6.106280 3.363085 2.074281 45 H 3.461280 3.836543 6.737236 2.729296 2.042036 46 H 4.224952 4.648967 5.543847 2.591255 5.128839 47 H 3.521416 4.384854 6.631011 3.926752 5.936684 48 H 4.645126 3.482571 4.929561 3.326010 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386582 6.351351 0.000000 9 N 9.032207 11.082065 7.618867 0.000000 10 C 1.321327 1.358105 5.660844 9.767277 0.000000 11 C 2.204452 1.320068 5.598587 11.191063 2.084646 12 C 2.424947 3.593587 3.340610 9.959437 3.461495 13 C 3.273054 4.333668 2.940221 9.942475 4.231346 14 C 4.590094 5.835516 2.468916 10.023745 5.681510 15 C 5.697366 6.823163 3.159598 10.331887 6.696092 16 C 4.679273 6.378493 1.303317 8.881249 5.936512 17 C 5.946535 7.972473 2.304717 7.761137 7.266876 18 C 5.154285 7.278156 1.375960 6.857676 6.452939 19 C 8.099130 10.212863 6.473205 1.162902 8.922996 20 C 5.515074 7.746006 2.454642 5.390816 6.724806 21 C 6.397324 8.658958 3.724053 4.831595 7.570412 22 C 7.110717 9.360997 4.867465 3.508647 8.167399 23 C 7.048392 9.235478 5.076076 2.592518 7.997708 24 C 6.253562 8.380443 4.238450 3.511217 7.195746 25 C 5.436706 7.596576 2.857640 4.834268 6.518948 26 C 3.986915 4.243773 4.400195 11.269124 4.568241 27 C 4.322870 4.253052 5.166903 11.426960 4.620009 28 C 5.395524 4.792809 6.522210 12.738437 5.445970 29 C 6.096961 5.291568 7.192617 13.831342 6.149030 30 C 5.864086 5.279805 6.666836 13.710007 6.109537 31 C 4.878974 4.778320 5.333598 12.493984 5.371234 32 H 2.099750 2.149669 6.278067 9.443869 1.081383 33 H 3.231907 2.148603 6.090910 12.142473 3.144978 34 H 3.186378 4.913333 1.900566 8.093792 4.282879 35 H 5.081853 6.100739 3.318303 10.927944 6.122341 36 H 6.807728 8.864585 3.348124 7.720453 8.117559 37 H 6.756859 8.987891 4.064866 5.637578 7.964142 38 H 7.929930 10.168208 5.828657 3.486589 8.957990 39 H 6.532066 8.525114 4.881232 3.491882 7.341516 40 H 5.060374 7.092342 2.508812 5.651378 6.108944 41 H 4.098741 4.292848 4.913939 10.614831 4.393581 42 H 7.036391 6.000566 8.269338 14.830591 6.960922 43 H 6.668405 5.982728 7.427214 14.625174 6.898456 44 H 3.257490 3.976697 4.060434 10.897978 4.124765 45 H 2.510436 4.196741 2.738142 9.140170 3.749250 46 H 5.575110 6.821539 2.963416 9.586902 6.549076 47 H 6.606352 7.830323 3.474913 10.541307 7.671759 48 H 6.033687 6.810086 4.160846 11.277255 6.882437 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743954 2.547098 1.563262 0.000000 15 C 5.805415 3.914471 2.552469 1.532933 0.000000 16 C 5.407062 2.952256 2.506194 1.501664 2.481425 17 C 7.153139 4.730203 4.783255 3.914733 4.694192 18 C 6.596653 4.328004 4.230025 3.663135 4.348538 19 C 10.233365 8.882680 8.859568 8.893272 9.232695 20 C 7.286254 5.294663 5.229933 4.917742 5.467314 21 C 8.261857 6.318403 6.465990 6.131072 6.767233 22 C 9.126930 7.394959 7.527608 7.325552 7.875165 23 C 9.123511 7.595187 7.562149 7.517762 7.906942 24 C 8.247891 6.768599 6.539043 6.571643 6.834215 25 C 7.286495 5.577675 5.289414 5.211474 5.526682 26 C 3.187693 2.501958 1.520218 2.534890 3.003550 27 C 3.532213 3.554884 2.528410 3.632689 3.691208 28 C 4.169940 4.687881 3.803917 4.786134 4.703724 29 C 4.503076 5.044647 4.345764 5.136479 5.145161 30 C 4.231868 4.364762 3.844090 4.426474 4.673669 31 C 3.583251 3.092009 2.557180 3.118700 3.630079 32 H 3.128651 4.447953 5.157034 6.583542 7.539744 33 H 1.080752 2.852636 3.509394 4.807891 5.815256 34 H 4.299876 2.646991 1.921535 2.491964 3.072956 35 H 4.884271 2.750474 2.170751 1.093431 2.159263 36 H 8.073746 5.684210 5.842231 4.953426 5.699830 37 H 8.506763 6.461850 6.755411 6.299486 7.055697 38 H 9.960459 8.250262 8.487952 8.260345 8.861850 39 H 8.499430 7.238740 6.887360 7.047938 7.168281 40 H 6.748933 5.110035 4.581807 4.582213 4.738034 41 H 3.813094 3.795144 2.720212 3.876031 3.840838 42 H 5.327637 6.089440 5.430023 6.190791 6.117627 43 H 4.908631 5.047750 4.694009 5.099713 5.387351 44 H 2.742784 1.090917 2.192641 2.822192 4.234493 45 H 3.312841 1.091337 2.182384 2.746806 4.182193 46 H 5.962650 4.205549 2.767324 2.164726 1.092207 47 H 6.773800 4.714992 3.508108 2.174040 1.093154 48 H 5.768602 4.234668 2.813758 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611932 5.694785 0.000000 20 C 3.590197 2.535962 1.466984 4.227920 0.000000 21 C 4.717312 3.033424 2.501013 3.717645 1.402656 22 C 5.972030 4.411165 3.772068 2.451603 2.423884 23 C 6.315137 5.206995 4.265180 1.429618 2.798304 24 C 5.530866 4.942188 3.759607 2.452619 2.424002 25 C 4.147031 3.759845 2.481474 3.719106 1.402376 26 C 3.850645 6.217911 5.719958 10.216354 6.712021 27 C 4.871044 7.219247 6.525243 10.441390 7.321488 28 C 6.131770 8.519913 7.884577 11.775463 8.706531 29 C 6.577189 8.976062 8.528509 12.828299 9.503271 30 C 5.863448 8.197114 7.934470 12.654250 9.048460 31 C 4.511792 6.824910 6.573939 11.415884 7.714882 32 H 6.720148 7.863077 6.959901 8.695380 7.016789 33 H 5.681481 7.573216 7.148152 11.155399 7.987631 34 H 2.436897 4.156614 3.132863 7.031166 3.725041 35 H 2.120708 4.269697 4.331265 9.783945 5.693854 36 H 3.492678 1.080927 2.214341 6.611168 2.940941 37 H 4.824690 2.748082 2.727497 4.585437 2.162228 38 H 6.863813 5.080156 4.649511 2.670756 3.409359 39 H 6.174129 5.882040 4.631246 2.673093 3.409317 40 H 3.762967 4.024826 2.679408 4.595901 2.151647 41 H 4.892435 7.118448 6.248495 9.672633 6.856053 42 H 7.645441 10.047805 9.608852 13.844535 10.576388 43 H 6.507184 8.757256 8.636525 13.551195 9.826320 44 H 3.371675 5.091245 4.961226 9.805754 6.068761 45 H 2.549374 3.862320 3.478065 8.048786 4.410367 46 H 2.756479 4.803331 4.174731 8.524722 5.056572 47 H 2.704797 4.535479 4.423321 9.433484 5.598527 48 H 3.435122 5.728346 5.399935 10.195357 6.506729 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417300 2.791873 2.411676 1.386693 0.000000 26 C 7.973407 9.007113 8.960869 7.861619 6.659905 27 C 8.638487 9.534789 9.287749 8.077547 7.006635 28 C 10.024845 10.919636 10.648097 9.417687 8.373288 29 C 10.785946 11.781831 11.637544 10.461402 9.333806 30 C 10.268226 11.366957 11.386292 10.302768 9.082789 31 C 8.911408 10.036335 10.117491 9.084605 7.830162 32 H 7.767729 8.191966 7.916054 7.171578 6.692032 33 H 8.995963 9.946086 9.995655 9.097713 8.054894 34 H 5.045404 5.933034 5.779360 4.671350 3.485351 35 H 6.797186 8.063800 8.385252 7.525296 6.151672 36 H 2.940100 4.261138 5.278222 5.287665 4.288197 37 H 1.085653 2.136135 3.391482 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876700 3.410805 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146093 1.084714 41 H 8.189331 8.969382 8.590501 7.329262 6.361918 42 H 11.864817 12.848409 12.675014 11.479320 10.375032 43 H 11.000162 12.151754 12.254356 11.216339 9.962916 44 H 7.014304 8.168956 8.489953 7.729628 6.501249 45 H 5.329187 6.429427 6.741140 6.042328 4.859177 46 H 6.421043 7.399532 7.261992 6.094414 4.867326 47 H 6.813263 7.961409 8.092929 7.109184 5.798069 48 H 7.821607 8.914097 8.894055 7.769102 6.492652 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540045 5.452119 6.246946 7.041470 7.110345 33 H 3.005198 3.443732 3.813047 3.827487 3.426465 34 H 3.193453 3.610614 4.997683 5.877928 5.633163 35 H 2.759198 4.045884 5.007394 5.058983 4.098776 36 H 7.272047 8.294671 9.590873 10.017184 9.193737 37 H 8.274102 9.080800 10.453590 11.100080 10.457524 38 H 9.982496 10.553353 11.938908 12.772115 12.312976 39 H 8.089960 8.120094 9.405265 10.541972 10.525808 40 H 5.850242 6.084844 7.429920 8.437558 8.275441 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727345 3.960876 4.888628 4.939369 4.013479 45 H 3.452643 4.466922 5.684708 6.104941 5.407940 46 H 3.330326 3.687846 4.792087 5.498171 5.264229 47 H 4.011800 4.751969 5.685655 6.010000 5.441900 48 H 2.666241 3.208422 3.971884 4.291515 3.895800 31 32 33 34 35 31 C 0.000000 32 H 6.410375 0.000000 33 H 2.984197 4.160382 0.000000 34 H 4.430066 4.909335 4.875704 0.000000 35 H 2.818657 7.099814 4.744380 3.494972 0.000000 36 H 7.823389 8.663076 8.502231 5.195309 5.216845 37 H 9.077581 8.229634 9.178499 5.573963 6.813076 38 H 10.967987 8.938094 10.786131 6.955089 8.937255 39 H 9.385638 7.226676 9.370378 4.968753 8.062651 40 H 7.080457 6.352929 7.471961 2.715958 5.603374 41 H 3.370850 5.078033 4.009124 3.171222 4.529681 42 H 3.392097 7.805708 4.589863 6.932836 6.068854 43 H 2.137197 7.919110 3.974490 6.554144 4.569025 44 H 2.784328 5.161053 2.708198 3.634637 2.580657 45 H 4.090871 4.597303 3.803145 2.545205 3.048406 46 H 4.263317 7.282321 6.129574 2.637093 3.063331 47 H 4.439145 8.512260 6.751772 3.889865 2.521344 48 H 3.086529 7.768249 5.615622 3.735126 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326109 0.000000 38 H 4.728569 2.464890 0.000000 39 H 6.301709 4.962036 4.304055 0.000000 40 H 4.754040 4.300012 4.961699 2.480047 0.000000 41 H 8.193638 8.743151 10.008931 7.269816 5.398216 42 H 11.085447 12.184638 13.843013 11.518048 9.459372 43 H 9.705011 11.105808 13.066799 11.491557 9.196131 44 H 5.978328 7.015945 8.970794 8.255509 6.074833 45 H 4.762089 5.419480 7.242071 6.628798 4.570188 46 H 5.819558 6.867199 8.431478 6.313950 3.971805 47 H 5.435346 7.015079 8.902826 7.514506 5.115485 48 H 6.733438 8.114331 9.911774 8.023818 5.638275 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448038 5.935274 4.493581 0.000000 45 H 4.541763 7.160239 6.059355 1.774411 0.000000 46 H 3.525917 6.463372 6.099651 4.760781 4.392733 47 H 4.919666 6.934750 6.023509 4.926469 4.839244 48 H 3.562682 5.197696 4.597262 4.425898 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333914 0.0738606 0.0661335 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02492 -24.77661 -24.76034 -19.19402 -14.45998 Alpha occ. eigenvalues -- -14.40090 -14.39023 -14.37599 -14.35874 -10.31176 Alpha occ. eigenvalues -- -10.30644 -10.30625 -10.30189 -10.27705 -10.27336 Alpha occ. eigenvalues -- -10.26816 -10.26692 -10.26375 -10.26012 -10.25624 Alpha occ. eigenvalues -- -10.25136 -10.25135 -10.24792 -10.24711 -10.24591 Alpha occ. eigenvalues -- -10.24152 -10.23998 -10.23779 -10.23696 -10.23163 Alpha occ. eigenvalues -- -10.21314 -8.04145 -5.98791 -5.98421 -5.98152 Alpha occ. eigenvalues -- -1.26042 -1.24814 -1.10375 -1.06186 -1.01558 Alpha occ. eigenvalues -- -0.93144 -0.92499 -0.90371 -0.90184 -0.86448 Alpha occ. eigenvalues -- -0.85039 -0.84238 -0.82345 -0.79988 -0.78971 Alpha occ. eigenvalues -- -0.77805 -0.76021 -0.75502 -0.69381 -0.68241 Alpha occ. eigenvalues -- -0.66762 -0.65209 -0.64811 -0.63870 -0.62371 Alpha occ. eigenvalues -- -0.61388 -0.60742 -0.58197 -0.57896 -0.56228 Alpha occ. eigenvalues -- -0.55312 -0.55207 -0.54131 -0.53120 -0.51743 Alpha occ. eigenvalues -- -0.50557 -0.49777 -0.49529 -0.48751 -0.47871 Alpha occ. eigenvalues -- -0.47712 -0.47577 -0.46392 -0.45882 -0.45612 Alpha occ. eigenvalues -- -0.45255 -0.45008 -0.44457 -0.44065 -0.43856 Alpha occ. eigenvalues -- -0.42626 -0.42397 -0.41851 -0.41235 -0.39849 Alpha occ. eigenvalues -- -0.39725 -0.39357 -0.39153 -0.38349 -0.37978 Alpha occ. eigenvalues -- -0.37389 -0.37129 -0.36548 -0.35971 -0.35564 Alpha occ. eigenvalues -- -0.34492 -0.33760 -0.32032 -0.31220 -0.30225 Alpha occ. eigenvalues -- -0.29868 -0.29636 -0.28656 -0.28542 -0.27793 Alpha occ. eigenvalues -- -0.26589 -0.25575 -0.24772 Alpha virt. eigenvalues -- -0.07088 -0.04180 -0.02629 -0.02195 -0.00638 Alpha virt. eigenvalues -- 0.00328 0.01328 0.02810 0.03414 0.06007 Alpha virt. eigenvalues -- 0.07507 0.08361 0.09760 0.09995 0.10539 Alpha virt. eigenvalues -- 0.11519 0.12334 0.13006 0.13467 0.13927 Alpha virt. eigenvalues -- 0.14789 0.14843 0.15527 0.15847 0.16584 Alpha virt. eigenvalues -- 0.16864 0.17059 0.17511 0.17852 0.17920 Alpha virt. eigenvalues -- 0.18322 0.19211 0.19495 0.20226 0.21054 Alpha virt. eigenvalues -- 0.22053 0.22614 0.22995 0.23571 0.24366 Alpha virt. eigenvalues -- 0.25174 0.25757 0.26259 0.26819 0.28001 Alpha virt. eigenvalues -- 0.28310 0.29554 0.30024 0.31063 0.31841 Alpha virt. eigenvalues -- 0.32331 0.33135 0.33709 0.34656 0.36140 Alpha virt. eigenvalues -- 0.36620 0.38251 0.38783 0.39789 0.40474 Alpha virt. eigenvalues -- 0.42953 0.43728 0.44144 0.46632 0.47466 Alpha virt. eigenvalues -- 0.48715 0.49311 0.49983 0.50492 0.51222 Alpha virt. eigenvalues -- 0.51796 0.52747 0.53051 0.53268 0.53743 Alpha virt. eigenvalues -- 0.53900 0.54690 0.55189 0.55597 0.56045 Alpha virt. eigenvalues -- 0.56494 0.57028 0.57519 0.57828 0.58306 Alpha virt. eigenvalues -- 0.58379 0.59012 0.59308 0.59755 0.60017 Alpha virt. eigenvalues -- 0.60224 0.60765 0.61209 0.61859 0.62380 Alpha virt. eigenvalues -- 0.63527 0.63689 0.65186 0.65329 0.65747 Alpha virt. eigenvalues -- 0.66156 0.66588 0.67059 0.68095 0.68672 Alpha virt. eigenvalues -- 0.69949 0.70616 0.71004 0.71865 0.72895 Alpha virt. eigenvalues -- 0.73248 0.73713 0.74348 0.74996 0.76538 Alpha virt. eigenvalues -- 0.76838 0.77548 0.78247 0.78425 0.78845 Alpha virt. eigenvalues -- 0.79385 0.79558 0.80115 0.80806 0.81680 Alpha virt. eigenvalues -- 0.81856 0.82065 0.82439 0.83050 0.83751 Alpha virt. eigenvalues -- 0.83999 0.84665 0.84951 0.85192 0.86076 Alpha virt. eigenvalues -- 0.86777 0.87280 0.87921 0.88306 0.88360 Alpha virt. eigenvalues -- 0.88977 0.89415 0.90075 0.90941 0.91816 Alpha virt. eigenvalues -- 0.92352 0.92493 0.93511 0.94160 0.94561 Alpha virt. eigenvalues -- 0.95857 0.96178 0.96490 0.97898 0.98638 Alpha virt. eigenvalues -- 1.00257 1.00612 1.01499 1.01827 1.02177 Alpha virt. eigenvalues -- 1.04182 1.05775 1.06790 1.08841 1.10026 Alpha virt. eigenvalues -- 1.10664 1.11098 1.11442 1.12130 1.13309 Alpha virt. eigenvalues -- 1.13638 1.15349 1.16337 1.17564 1.17945 Alpha virt. eigenvalues -- 1.18817 1.19944 1.20628 1.20847 1.21969 Alpha virt. eigenvalues -- 1.22665 1.23676 1.24898 1.26525 1.26692 Alpha virt. eigenvalues -- 1.28161 1.29039 1.29652 1.30691 1.30878 Alpha virt. eigenvalues -- 1.32843 1.33122 1.34500 1.35194 1.35918 Alpha virt. eigenvalues -- 1.36358 1.36593 1.37335 1.37495 1.37538 Alpha virt. eigenvalues -- 1.38132 1.39043 1.40389 1.40923 1.42516 Alpha virt. eigenvalues -- 1.43261 1.43383 1.44318 1.45608 1.46853 Alpha virt. eigenvalues -- 1.47107 1.48441 1.49316 1.50565 1.50718 Alpha virt. eigenvalues -- 1.51159 1.52302 1.52353 1.54082 1.54672 Alpha virt. eigenvalues -- 1.55995 1.56504 1.59782 1.60426 1.62837 Alpha virt. eigenvalues -- 1.63510 1.66024 1.66832 1.68266 1.69393 Alpha virt. eigenvalues -- 1.70277 1.73375 1.74876 1.75250 1.75706 Alpha virt. eigenvalues -- 1.76469 1.77076 1.77689 1.78972 1.79805 Alpha virt. eigenvalues -- 1.79996 1.80472 1.81631 1.82093 1.82946 Alpha virt. eigenvalues -- 1.83260 1.84375 1.85107 1.85866 1.86796 Alpha virt. eigenvalues -- 1.87025 1.88279 1.88737 1.89842 1.90527 Alpha virt. eigenvalues -- 1.91305 1.92033 1.92686 1.93337 1.93518 Alpha virt. eigenvalues -- 1.94051 1.94107 1.95069 1.95810 1.96198 Alpha virt. eigenvalues -- 1.96436 1.96989 1.97504 1.98017 1.98812 Alpha virt. eigenvalues -- 2.00308 2.00874 2.02351 2.03206 2.04845 Alpha virt. eigenvalues -- 2.05052 2.06107 2.06379 2.07334 2.07917 Alpha virt. eigenvalues -- 2.09278 2.09834 2.10149 2.10902 2.11155 Alpha virt. eigenvalues -- 2.11840 2.13272 2.14573 2.15286 2.16605 Alpha virt. eigenvalues -- 2.16921 2.18310 2.20672 2.22474 2.22657 Alpha virt. 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0.000031 0.000000 -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 -0.000797 -0.000936 4 O 0.000000 -0.000000 -0.000000 0.000180 0.015446 0.000000 5 N 0.000000 -0.000000 -0.000000 0.000000 -0.000079 0.000000 6 N -0.000000 0.000000 0.000000 -0.000005 0.000024 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000015 0.000000 8 N 0.000024 0.000001 -0.000001 0.009387 0.000004 0.000000 9 N -0.000000 0.000550 0.000525 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 0.000068 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000082 -0.000001 12 C 0.000000 -0.000000 -0.000000 0.000008 0.000447 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000036 -0.013765 0.000006 14 C 0.000000 0.000000 -0.000000 0.000001 0.000420 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000001 0.000048 0.000000 16 C -0.000005 -0.000000 -0.000000 -0.000159 -0.000008 0.000000 17 C 0.004709 0.000002 0.000002 0.000332 0.000000 0.000000 18 C -0.009808 -0.000164 -0.000154 -0.011271 -0.000000 -0.000000 19 C -0.000200 -0.005366 -0.005487 -0.000183 -0.000000 0.000000 20 C -0.036223 0.002702 0.002711 -0.036690 -0.000000 -0.000000 21 C 0.373146 -0.028910 0.000478 0.004493 -0.000000 -0.000000 22 C -0.031789 0.378929 0.003925 0.000480 -0.000000 -0.000000 23 C 0.003390 -0.038193 -0.038851 0.003419 0.000000 -0.000000 24 C 0.000504 0.003900 0.379892 -0.033541 0.000000 0.000000 25 C 0.004516 0.000509 -0.028817 0.377061 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.029263 -0.000056 27 C 0.000000 -0.000000 0.000000 0.000000 0.369714 0.005414 28 C 0.000000 -0.000000 0.000000 0.000000 -0.034095 -0.031570 29 C -0.000000 0.000000 0.000000 -0.000000 0.005296 0.372549 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000199 -0.030923 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004566 0.003456 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000004 0.000000 34 H -0.000000 0.000000 -0.000001 0.001321 -0.000220 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000023 0.000000 36 H 0.002077 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.543619 -0.004260 0.000015 -0.000135 0.000000 -0.000000 38 H -0.004260 0.521960 -0.000131 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000131 0.520023 -0.004081 0.000000 -0.000000 40 H -0.000135 0.000014 -0.004081 0.523723 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.499939 -0.000120 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000120 0.521637 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.005006 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 0.000046 -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 -0.000011 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000158 -0.001055 0.000110 0.002405 -0.000241 2 F 0.000060 0.014273 0.000130 -0.000005 -0.000003 0.000062 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003315 -0.002175 0.012109 0.000178 0.000034 5 N 0.000000 -0.033341 -0.032381 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002983 0.005418 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000091 -0.000197 0.000000 0.000000 -0.000000 8 N 0.000000 0.000199 0.001918 0.004627 -0.000264 0.000113 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000220 -0.000080 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000712 0.004183 -0.000000 0.000000 0.000001 12 C 0.000006 0.367146 0.377316 0.000457 -0.000071 0.000067 13 C -0.000130 -0.032506 -0.033787 -0.006937 0.004754 -0.008751 14 C -0.000001 0.001438 -0.009454 -0.034008 -0.031088 -0.030499 15 C 0.000001 -0.000128 0.000021 0.386716 0.383891 0.383290 16 C -0.000000 0.000314 0.005130 -0.009441 -0.003620 0.005772 17 C 0.000000 0.000001 -0.000106 -0.000005 -0.000089 0.000001 18 C -0.000000 -0.000015 0.000822 0.000045 -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 0.005374 -0.008784 0.005548 -0.001919 0.000038 0.008297 27 C 0.000208 -0.000081 -0.000090 0.000449 0.000013 0.000179 28 C 0.002818 0.000007 0.000001 0.000001 0.000001 -0.000097 29 C -0.028132 -0.000011 -0.000000 -0.000001 -0.000000 -0.000020 30 C 0.367475 0.000169 -0.000000 0.000004 0.000000 -0.000077 31 C -0.030347 -0.000485 0.000128 0.000050 0.000072 0.001278 32 H 0.000000 0.000005 -0.000018 -0.000000 -0.000000 -0.000000 33 H 0.000024 0.000785 -0.000117 -0.000000 0.000000 0.000000 34 H -0.000000 0.000075 0.002342 -0.000034 -0.000048 -0.000032 35 H 0.000003 0.000761 0.000174 0.004760 -0.003203 -0.003267 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000087 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000018 0.000046 0.000002 -0.000011 42 H -0.005006 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.521364 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.533413 -0.020972 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.020972 0.517552 -0.000008 -0.000003 -0.000002 46 H 0.000000 -0.000014 -0.000008 0.536645 -0.026495 -0.024751 47 H -0.000000 -0.000001 -0.000003 -0.026495 0.554365 -0.026106 48 H -0.000001 -0.000006 -0.000002 -0.024751 -0.026106 0.542685 Mulliken charges: 1 1 S 0.331375 2 F -0.301615 3 F -0.298364 4 O -0.585825 5 N -0.284479 6 N -0.279903 7 N -0.503635 8 N -0.529254 9 N -0.512790 10 C 0.187155 11 C 0.273305 12 C -0.114682 13 C 0.243573 14 C -0.174520 15 C -0.375196 16 C 0.062798 17 C -0.398053 18 C 0.274479 19 C 0.274810 20 C 0.062412 21 C -0.151750 22 C -0.113618 23 C 0.047561 24 C -0.109510 25 C -0.138907 26 C -0.049976 27 C -0.177692 28 C 0.359762 29 C -0.183735 30 C -0.181366 31 C 0.325961 32 H 0.154991 33 H 0.173450 34 H 0.355941 35 H 0.164274 36 H 0.197128 37 H 0.150479 38 H 0.168460 39 H 0.169952 40 H 0.165571 41 H 0.182672 42 H 0.165567 43 H 0.166292 44 H 0.172168 45 H 0.179824 46 H 0.157531 47 H 0.145297 48 H 0.152080 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.331375 2 F -0.301615 3 F -0.298364 4 O -0.229884 5 N -0.284479 6 N -0.279903 7 N -0.503635 8 N -0.529254 9 N -0.512790 10 C 0.342146 11 C 0.446756 12 C 0.237311 13 C 0.243573 14 C -0.010246 15 C 0.079712 16 C 0.062798 17 C -0.200925 18 C 0.274479 19 C 0.274810 20 C 0.062412 21 C -0.001271 22 C 0.054841 23 C 0.047561 24 C 0.060443 25 C 0.026664 26 C -0.049976 27 C 0.004980 28 C 0.359762 29 C -0.018168 30 C -0.015074 31 C 0.325961 Electronic spatial extent (au): = 99721.9102 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.8606 Y= 0.4647 Z= -2.6891 Tot= 10.2312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.6775 YY= -193.9947 ZZ= -221.8233 XY= -81.1348 XZ= -75.5621 YZ= -6.5477 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8210 YY= 10.5038 ZZ= -17.3248 XY= -81.1348 XZ= -75.5621 YZ= -6.5477 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -280.3316 YYY= -5011.1652 ZZZ= -3722.3171 XYY= -852.2245 XXY= -1651.7552 XXZ= -1184.5607 XZZ= -855.3777 YZZ= -1524.6373 YYZ= -1185.6874 XYZ= -473.4588 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4100.4296 YYYY= -91446.5259 ZZZZ= -55972.6755 XXXY= -2055.0495 XXXZ= -2636.6444 YYYX= -10072.7102 YYYZ= -26678.2353 ZZZX= -10801.3707 ZZZY= -23332.9099 XXYY= -15838.4562 XXZZ= -10529.5690 YYZZ= -21324.8047 XXYZ= -8310.5288 YYXZ= -4259.4610 ZZXY= -4648.3322 N-N= 3.135276399335D+03 E-N=-1.047069616962D+04 KE= 1.781301728515D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPFD\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\21-Feb-2024\0\\# apfd/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,-2.99603269 13,7.9753829289,6.6946625906\F,-2.0366567556,10.7882682967,2.824817452 \F,2.4420983392,9.5102173733,0.036109796\O,1.0480935198,8.3965503504,4 .482556526\N,1.0877316043,11.1401782905,5.107579295\N,2.0849540814,10. 8502879973,5.9684306832\N,2.7448187434,12.43205069,4.4894292087\N,-0.5 265447312,7.3620056741,6.4724782047\N,3.8150804566,4.284332366,11.9245 749708\C,3.0516648925,11.6521688666,5.5581102419\C,1.5005221068,12.074 8929484,4.2310793984\C,-0.1477701672,10.4001661475,5.1361454405\C,-0.0 883785512,9.1662296364,4.1926345292\C,-1.3875376812,8.3136799633,4.363 3189718\C,-1.3688581073,7.0906531577,3.4393387835\C,-1.5160913915,7.86 75494285,5.7914070045\C,-2.2010584441,7.2951404576,8.054646212\C,-0.88 62128922,7.0389113932,7.7606998727\C,3.019057035,4.7555214224,11.21982 8131\C,0.1148715753,6.4604250452,8.6635975141\C,-0.0874887626,6.430240 1077,10.0512511974\C,0.8597548984,5.8695694261,10.8932278576\C,2.03845 1949,5.3331304237,10.3546178745\C,2.2564207679,5.3670822156,8.97044619 04\C,1.300036504,5.9269274682,8.1368869449\C,0.049266053,9.6490986806, 2.7577286486\C,1.1903610608,9.3392188567,2.0182945409\C,1.3316595595,9 .8231954641,0.7254057988\C,0.3680007823,10.6199947277,0.1227511526\C,- 0.7757430629,10.9361204584,0.85017408\C,-0.9142947048,10.4500195392,2. 1410708172\H,4.0122642609,11.6792052541,6.0540007457\H,0.8687786081,12 .4581641414,3.4423913734\H,0.8772366734,7.9685512143,5.3439157948\H,-2 .2463534914,8.9437815358,4.1163418233\H,-2.7387668811,7.1012967666,8.9 720863291\H,-0.9841146237,6.8661916429,10.4809613516\H,0.7007107339,5. 8512533376,11.9665400788\H,3.1708953334,4.9527506418,8.5583487216\H,1. 4606564408,5.949619716,7.0643710041\H,1.9656193259,8.7282294123,2.4638 188409\H,0.5143232772,10.9820652638,-0.889160278\H,-1.5616462889,11.55 50447318,0.4300870129\H,-0.9698290544,11.0607777531,4.8570187833\H,-0. 2938721598,10.0730893579,6.1670146975\H,-0.4842682317,6.4831482847,3.6 426975333\H,-2.2603478622,6.4771920072,3.5939273431\H,-1.3408180466,7. 403444137,2.3922969148\\Version=ES64L-G16RevA.03\HF=-1794.2541339\RMSD =7.249e-09\RMSF=1.507e-06\Dipole=-3.8794435,0.1828272,-1.0579803\Quadr upole=5.0712494,7.8093169,-12.8805663,-60.3217048,-56.178546,-4.868054 5\PG=C01 [X(C22H17F2N5O1S1)]\\@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 10 hours 3 minutes 11.3 seconds. Elapsed time: 0 days 2 hours 31 minutes 3.2 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 21 14:31:19 2024. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq --------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-44,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-108729.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9960326913,7.9753829289,6.6946625906 F,0,-2.0366567556,10.7882682967,2.824817452 F,0,2.4420983392,9.5102173733,0.036109796 O,0,1.0480935198,8.3965503504,4.482556526 N,0,1.0877316043,11.1401782905,5.107579295 N,0,2.0849540814,10.8502879973,5.9684306832 N,0,2.7448187434,12.43205069,4.4894292087 N,0,-0.5265447312,7.3620056741,6.4724782047 N,0,3.8150804566,4.284332366,11.9245749708 C,0,3.0516648925,11.6521688666,5.5581102419 C,0,1.5005221068,12.0748929484,4.2310793984 C,0,-0.1477701672,10.4001661475,5.1361454405 C,0,-0.0883785512,9.1662296364,4.1926345292 C,0,-1.3875376812,8.3136799633,4.3633189718 C,0,-1.3688581073,7.0906531577,3.4393387835 C,0,-1.5160913915,7.8675494285,5.7914070045 C,0,-2.2010584441,7.2951404576,8.054646212 C,0,-0.8862128922,7.0389113932,7.7606998727 C,0,3.019057035,4.7555214224,11.219828131 C,0,0.1148715753,6.4604250452,8.6635975141 C,0,-0.0874887626,6.4302401077,10.0512511974 C,0,0.8597548984,5.8695694261,10.8932278576 C,0,2.038451949,5.3331304237,10.3546178745 C,0,2.2564207679,5.3670822156,8.9704461904 C,0,1.300036504,5.9269274682,8.1368869449 C,0,0.049266053,9.6490986806,2.7577286486 C,0,1.1903610608,9.3392188567,2.0182945409 C,0,1.3316595595,9.8231954641,0.7254057988 C,0,0.3680007823,10.6199947277,0.1227511526 C,0,-0.7757430629,10.9361204584,0.85017408 C,0,-0.9142947048,10.4500195392,2.1410708172 H,0,4.0122642609,11.6792052541,6.0540007457 H,0,0.8687786081,12.4581641414,3.4423913734 H,0,0.8772366734,7.9685512143,5.3439157948 H,0,-2.2463534914,8.9437815358,4.1163418233 H,0,-2.7387668811,7.1012967666,8.9720863291 H,0,-0.9841146237,6.8661916429,10.4809613516 H,0,0.7007107339,5.8512533376,11.9665400788 H,0,3.1708953334,4.9527506418,8.5583487216 H,0,1.4606564408,5.949619716,7.0643710041 H,0,1.9656193259,8.7282294123,2.4638188409 H,0,0.5143232772,10.9820652638,-0.889160278 H,0,-1.5616462889,11.5550447318,0.4300870129 H,0,-0.9698290544,11.0607777531,4.8570187833 H,0,-0.2938721598,10.0730893579,6.1670146975 H,0,-0.4842682317,6.4831482847,3.6426975333 H,0,-2.2603478622,6.4771920072,3.5939273431 H,0,-1.3408180466,7.403444137,2.3922969148 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7372 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7159 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3571 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3439 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4029 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9769 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3489 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3462 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4405 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3213 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3581 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3201 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3033 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.376 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1629 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5545 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0909 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0913 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5633 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5202 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5329 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5017 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0934 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0922 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0932 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0931 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3715 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0809 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.467 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4296 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4027 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4024 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3858 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0857 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4026 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0852 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4016 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3867 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0852 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0847 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3946 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3965 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3877 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.083 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3881 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3918 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0847 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3863 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.085 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.5876 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.3147 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.7574 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.7327 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.2428 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.2555 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.2163 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.4492 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.3123 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.5118 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.1744 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.4543 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.8282 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.7167 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 111.2845 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 109.2786 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.71 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.7433 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.9104 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.8017 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.9398 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.5771 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.2166 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.5658 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 108.919 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.5809 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.0494 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 109.6944 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 108.2886 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.7085 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 109.4623 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.5885 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 109.9629 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.6438 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.4482 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.7856 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.465 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.4787 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.5278 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 123.2967 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.1755 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.3877 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.886 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.7065 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.0417 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.3702 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.5841 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2606 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 119.7069 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 119.0324 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.7408 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1379 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 119.1101 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.7252 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.5016 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.7704 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 119.9047 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.0517 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 120.0434 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.7455 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.7876 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.4667 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.7092 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.2449 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 120.0445 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.2628 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.4451 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 117.25 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9869 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.5363 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.4742 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.7349 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.9881 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.2769 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.2919 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.1998 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5082 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2843 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.496 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2197 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.4143 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.6727 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 122.91 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9306 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.1127 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0021 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) -179.9869 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.4529 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.0596 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 71.2578 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -49.8545 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -170.4804 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.5724 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 175.162 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.6983 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) 179.6118 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -174.6915 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 5.6187 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -90.2156 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 147.1719 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 29.6881 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 83.2051 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -39.4073 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -156.8912 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.2845 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.2781 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.114 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6685 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.4796 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) -179.8455 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4613 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) 179.5276 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.832 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.8545 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 52.5455 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 174.2629 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -64.6599 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 174.3105 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.9722 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 57.105 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -65.443 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.2743 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.3515 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -59.0559 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 62.3805 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -179.2675 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 179.6102 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -58.9533 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.3986 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 59.5431 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -179.0204 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -60.6685 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -2.305 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.8798 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 116.6175 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.9573 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -122.9284 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.4968 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.4442 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.641 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.23 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -63.984 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 56.2128 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 176.3418 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.9569 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.8463 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.2827 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 133.9249 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.063 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -103.8364 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.1757 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 15.759 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.2289 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.8124 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) 179.9327 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.5516 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.7033 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 163.5561 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -16.3659 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -17.2247 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 162.8533 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3786 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.847 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.6988 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.0756 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.5729 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0015 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.5033 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) -179.9223 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3959 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.7957 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.391 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 1.0088 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9113 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.109 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.507 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.2953 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.8966 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.0651 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.3014 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.8671 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0089 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.5799 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8214 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2504 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -177.6841 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 1.7342 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) 0.0138 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.4322 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -1.7799 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 177.5704 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.4238 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) -0.0735 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9308 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0617 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.518 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.3511 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9468 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0236 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) -0.078 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.8452 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0186 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.9868 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9035 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0647 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.4186 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) 0.0576 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.5503 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.9112 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996033 7.975383 6.694663 2 9 0 -2.036657 10.788268 2.824817 3 9 0 2.442098 9.510217 0.036110 4 8 0 1.048094 8.396550 4.482557 5 7 0 1.087732 11.140178 5.107579 6 7 0 2.084954 10.850288 5.968431 7 7 0 2.744819 12.432051 4.489429 8 7 0 -0.526545 7.362006 6.472478 9 7 0 3.815080 4.284332 11.924575 10 6 0 3.051665 11.652169 5.558110 11 6 0 1.500522 12.074893 4.231079 12 6 0 -0.147770 10.400166 5.136145 13 6 0 -0.088379 9.166230 4.192635 14 6 0 -1.387538 8.313680 4.363319 15 6 0 -1.368858 7.090653 3.439339 16 6 0 -1.516091 7.867549 5.791407 17 6 0 -2.201058 7.295140 8.054646 18 6 0 -0.886213 7.038911 7.760700 19 6 0 3.019057 4.755521 11.219828 20 6 0 0.114872 6.460425 8.663598 21 6 0 -0.087489 6.430240 10.051251 22 6 0 0.859755 5.869569 10.893228 23 6 0 2.038452 5.333130 10.354618 24 6 0 2.256421 5.367082 8.970446 25 6 0 1.300037 5.926927 8.136887 26 6 0 0.049266 9.649099 2.757729 27 6 0 1.190361 9.339219 2.018295 28 6 0 1.331660 9.823195 0.725406 29 6 0 0.368001 10.619995 0.122751 30 6 0 -0.775743 10.936120 0.850174 31 6 0 -0.914295 10.450020 2.141071 32 1 0 4.012264 11.679205 6.054001 33 1 0 0.868779 12.458164 3.442391 34 1 0 0.877237 7.968551 5.343916 35 1 0 -2.246353 8.943782 4.116342 36 1 0 -2.738767 7.101297 8.972086 37 1 0 -0.984115 6.866192 10.480961 38 1 0 0.700711 5.851253 11.966540 39 1 0 3.170895 4.952751 8.558349 40 1 0 1.460656 5.949620 7.064371 41 1 0 1.965619 8.728229 2.463819 42 1 0 0.514323 10.982065 -0.889160 43 1 0 -1.561646 11.555045 0.430087 44 1 0 -0.969829 11.060778 4.857019 45 1 0 -0.293872 10.073089 6.167015 46 1 0 -0.484268 6.483148 3.642698 47 1 0 -2.260348 6.477192 3.593927 48 1 0 -1.340818 7.403444 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879388 0.000000 3 F 8.733001 5.428587 0.000000 4 O 4.628796 4.240766 4.791074 0.000000 5 N 5.404803 3.885440 5.496443 2.814200 0.000000 6 N 5.882935 5.183997 6.092272 3.050202 1.348909 7 N 7.594888 5.323106 5.334867 4.377692 2.190201 8 N 2.554206 5.227346 7.406382 2.740357 4.329368 9 N 9.347037 12.623375 13.058735 8.941487 10.045521 10 C 7.168344 5.840225 5.954160 3.971167 2.078977 11 C 6.564620 4.018036 5.006186 3.714584 1.346232 12 C 4.052302 3.010108 5.788764 2.423168 1.440451 13 C 4.016555 2.880576 4.878354 1.402865 2.473223 14 C 2.852519 2.985286 5.901064 2.439956 3.830140 15 C 3.745341 3.807355 5.653286 2.938593 5.021605 16 C 1.737160 4.195502 7.175588 2.927110 4.237643 17 C 1.715887 6.291270 9.526930 4.952769 5.855396 18 C 2.542588 6.304295 8.766658 4.041157 5.268386 19 C 8.186937 11.507844 12.166165 7.907757 9.047289 20 C 3.981147 7.579621 9.441968 4.701126 5.957501 21 C 4.702529 8.661005 10.779060 6.013841 6.928532 22 C 6.076965 9.883423 11.560067 6.893316 7.829752 23 C 6.761864 10.151992 11.139237 6.696750 7.883977 24 C 6.290524 9.251407 9.849996 5.547872 7.043878 25 C 4.973167 7.936261 8.931230 4.417765 6.033222 26 C 5.251154 2.377663 3.626588 2.354053 2.970442 27 C 6.422956 3.628204 2.350562 2.642244 3.577383 28 C 7.601010 4.084660 1.343934 4.028884 4.582291 29 C 7.842239 3.621030 2.353931 4.941066 5.063311 30 C 6.917637 2.347548 3.612534 4.792703 4.651847 31 C 5.585039 1.357062 4.071789 3.681068 3.644805 32 H 7.952671 6.914538 6.586725 4.693780 3.120762 33 H 6.753470 3.407566 4.771633 4.196523 2.134919 34 H 4.102046 4.773619 5.744417 0.976891 3.187378 35 H 2.854392 2.261446 6.241051 3.359607 4.113737 36 H 2.452931 7.202474 10.606410 6.014472 6.774147 37 H 4.428790 8.666434 11.305960 6.515576 7.171663 38 H 6.780157 10.744226 12.599826 7.912599 8.669940 39 H 7.116223 9.697693 9.691760 5.742658 7.384554 40 H 4.909428 7.322399 7.939618 3.580984 5.559677 41 H 6.563902 4.515783 2.594669 2.242134 3.684787 42 H 8.881278 4.509843 2.595916 5.985411 6.026166 43 H 7.356382 2.558968 4.512927 5.762754 5.391684 44 H 4.123360 2.311325 6.106280 3.363085 2.074281 45 H 3.461280 3.836543 6.737236 2.729296 2.042036 46 H 4.224952 4.648967 5.543847 2.591255 5.128839 47 H 3.521416 4.384854 6.631011 3.926752 5.936684 48 H 4.645126 3.482571 4.929561 3.326010 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263811 0.000000 8 N 4.386582 6.351351 0.000000 9 N 9.032207 11.082065 7.618867 0.000000 10 C 1.321327 1.358105 5.660844 9.767277 0.000000 11 C 2.204452 1.320068 5.598587 11.191063 2.084646 12 C 2.424947 3.593587 3.340610 9.959437 3.461495 13 C 3.273054 4.333668 2.940221 9.942475 4.231346 14 C 4.590094 5.835516 2.468916 10.023745 5.681510 15 C 5.697366 6.823163 3.159598 10.331887 6.696092 16 C 4.679273 6.378493 1.303317 8.881249 5.936512 17 C 5.946535 7.972473 2.304717 7.761137 7.266876 18 C 5.154285 7.278156 1.375960 6.857676 6.452939 19 C 8.099130 10.212863 6.473205 1.162902 8.922996 20 C 5.515074 7.746006 2.454642 5.390816 6.724806 21 C 6.397324 8.658958 3.724053 4.831595 7.570412 22 C 7.110717 9.360997 4.867465 3.508647 8.167399 23 C 7.048392 9.235478 5.076076 2.592518 7.997708 24 C 6.253562 8.380443 4.238450 3.511217 7.195746 25 C 5.436706 7.596576 2.857640 4.834268 6.518948 26 C 3.986915 4.243773 4.400195 11.269124 4.568241 27 C 4.322870 4.253052 5.166903 11.426960 4.620009 28 C 5.395524 4.792809 6.522210 12.738437 5.445970 29 C 6.096961 5.291568 7.192617 13.831342 6.149030 30 C 5.864086 5.279805 6.666836 13.710007 6.109537 31 C 4.878974 4.778320 5.333598 12.493984 5.371234 32 H 2.099750 2.149669 6.278067 9.443869 1.081383 33 H 3.231907 2.148603 6.090910 12.142473 3.144978 34 H 3.186378 4.913333 1.900566 8.093792 4.282879 35 H 5.081853 6.100739 3.318303 10.927944 6.122341 36 H 6.807728 8.864585 3.348124 7.720453 8.117559 37 H 6.756859 8.987891 4.064866 5.637578 7.964142 38 H 7.929930 10.168208 5.828657 3.486589 8.957990 39 H 6.532066 8.525114 4.881232 3.491882 7.341516 40 H 5.060374 7.092342 2.508812 5.651378 6.108944 41 H 4.098741 4.292848 4.913939 10.614831 4.393581 42 H 7.036391 6.000566 8.269338 14.830591 6.960922 43 H 6.668405 5.982728 7.427214 14.625174 6.898456 44 H 3.257490 3.976697 4.060434 10.897978 4.124765 45 H 2.510436 4.196741 2.738142 9.140170 3.749250 46 H 5.575110 6.821539 2.963416 9.586902 6.549076 47 H 6.606352 7.830323 3.474913 10.541307 7.671759 48 H 6.033687 6.810086 4.160846 11.277255 6.882437 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554458 0.000000 14 C 4.743954 2.547098 1.563262 0.000000 15 C 5.805415 3.914471 2.552469 1.532933 0.000000 16 C 5.407062 2.952256 2.506194 1.501664 2.481425 17 C 7.153139 4.730203 4.783255 3.914733 4.694192 18 C 6.596653 4.328004 4.230025 3.663135 4.348538 19 C 10.233365 8.882680 8.859568 8.893272 9.232695 20 C 7.286254 5.294663 5.229933 4.917742 5.467314 21 C 8.261857 6.318403 6.465990 6.131072 6.767233 22 C 9.126930 7.394959 7.527608 7.325552 7.875165 23 C 9.123511 7.595187 7.562149 7.517762 7.906942 24 C 8.247891 6.768599 6.539043 6.571643 6.834215 25 C 7.286495 5.577675 5.289414 5.211474 5.526682 26 C 3.187693 2.501958 1.520218 2.534890 3.003550 27 C 3.532213 3.554884 2.528410 3.632689 3.691208 28 C 4.169940 4.687881 3.803917 4.786134 4.703724 29 C 4.503076 5.044647 4.345764 5.136479 5.145161 30 C 4.231868 4.364762 3.844090 4.426474 4.673669 31 C 3.583251 3.092009 2.557180 3.118700 3.630079 32 H 3.128651 4.447953 5.157034 6.583542 7.539744 33 H 1.080752 2.852636 3.509394 4.807891 5.815256 34 H 4.299876 2.646991 1.921535 2.491964 3.072956 35 H 4.884271 2.750474 2.170751 1.093431 2.159263 36 H 8.073746 5.684210 5.842231 4.953426 5.699830 37 H 8.506763 6.461850 6.755411 6.299486 7.055697 38 H 9.960459 8.250262 8.487952 8.260345 8.861850 39 H 8.499430 7.238740 6.887360 7.047938 7.168281 40 H 6.748933 5.110035 4.581807 4.582213 4.738034 41 H 3.813094 3.795144 2.720212 3.876031 3.840838 42 H 5.327637 6.089440 5.430023 6.190791 6.117627 43 H 4.908631 5.047750 4.694009 5.099713 5.387351 44 H 2.742784 1.090917 2.192641 2.822192 4.234493 45 H 3.312841 1.091337 2.182384 2.746806 4.182193 46 H 5.962650 4.205549 2.767324 2.164726 1.092207 47 H 6.773800 4.714992 3.508108 2.174040 1.093154 48 H 5.768602 4.234668 2.813758 2.171552 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432917 0.000000 18 C 2.227443 1.371451 0.000000 19 C 7.727875 6.611932 5.694785 0.000000 20 C 3.590197 2.535962 1.466984 4.227920 0.000000 21 C 4.717312 3.033424 2.501013 3.717645 1.402656 22 C 5.972030 4.411165 3.772068 2.451603 2.423884 23 C 6.315137 5.206995 4.265180 1.429618 2.798304 24 C 5.530866 4.942188 3.759607 2.452619 2.424002 25 C 4.147031 3.759845 2.481474 3.719106 1.402376 26 C 3.850645 6.217911 5.719958 10.216354 6.712021 27 C 4.871044 7.219247 6.525243 10.441390 7.321488 28 C 6.131770 8.519913 7.884577 11.775463 8.706531 29 C 6.577189 8.976062 8.528509 12.828299 9.503271 30 C 5.863448 8.197114 7.934470 12.654250 9.048460 31 C 4.511792 6.824910 6.573939 11.415884 7.714882 32 H 6.720148 7.863077 6.959901 8.695380 7.016789 33 H 5.681481 7.573216 7.148152 11.155399 7.987631 34 H 2.436897 4.156614 3.132863 7.031166 3.725041 35 H 2.120708 4.269697 4.331265 9.783945 5.693854 36 H 3.492678 1.080927 2.214341 6.611168 2.940941 37 H 4.824690 2.748082 2.727497 4.585437 2.162228 38 H 6.863813 5.080156 4.649511 2.670756 3.409359 39 H 6.174129 5.882040 4.631246 2.673093 3.409317 40 H 3.762967 4.024826 2.679408 4.595901 2.151647 41 H 4.892435 7.118448 6.248495 9.672633 6.856053 42 H 7.645441 10.047805 9.608852 13.844535 10.576388 43 H 6.507184 8.757256 8.636525 13.551195 9.826320 44 H 3.371675 5.091245 4.961226 9.805754 6.068761 45 H 2.549374 3.862320 3.478065 8.048786 4.410367 46 H 2.756479 4.803331 4.174731 8.524722 5.056572 47 H 2.704797 4.535479 4.423321 9.433484 5.598527 48 H 3.435122 5.728346 5.399935 10.195357 6.506729 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.411494 1.402567 0.000000 24 C 2.791479 2.429045 1.401640 0.000000 25 C 2.417300 2.791873 2.411676 1.386693 0.000000 26 C 7.973407 9.007113 8.960869 7.861619 6.659905 27 C 8.638487 9.534789 9.287749 8.077547 7.006635 28 C 10.024845 10.919636 10.648097 9.417687 8.373288 29 C 10.785946 11.781831 11.637544 10.461402 9.333806 30 C 10.268226 11.366957 11.386292 10.302768 9.082789 31 C 8.911408 10.036335 10.117491 9.084605 7.830162 32 H 7.767729 8.191966 7.916054 7.171578 6.692032 33 H 8.995963 9.946086 9.995655 9.097713 8.054894 34 H 5.045404 5.933034 5.779360 4.671350 3.485351 35 H 6.797186 8.063800 8.385252 7.525296 6.151672 36 H 2.940100 4.261138 5.278222 5.287665 4.288197 37 H 1.085653 2.136135 3.391482 3.876861 3.405033 38 H 2.150538 1.085186 2.157845 3.410459 3.877004 39 H 3.876700 3.410805 2.157244 1.085246 2.150991 40 H 3.398412 3.876549 3.397003 2.146093 1.084714 41 H 8.189331 8.969382 8.590501 7.329262 6.361918 42 H 11.864817 12.848409 12.675014 11.479320 10.375032 43 H 11.000162 12.151754 12.254356 11.216339 9.962916 44 H 7.014304 8.168956 8.489953 7.729628 6.501249 45 H 5.329187 6.429427 6.741140 6.042328 4.859177 46 H 6.421043 7.399532 7.261992 6.094414 4.867326 47 H 6.813263 7.961409 8.092929 7.109184 5.798069 48 H 7.821607 8.914097 8.894055 7.769102 6.492652 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430997 1.388063 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396492 2.382966 2.727879 2.397246 1.386328 32 H 5.540045 5.452119 6.246946 7.041470 7.110345 33 H 3.005198 3.443732 3.813047 3.827487 3.426465 34 H 3.193453 3.610614 4.997683 5.877928 5.633163 35 H 2.759198 4.045884 5.007394 5.058983 4.098776 36 H 7.272047 8.294671 9.590873 10.017184 9.193737 37 H 8.274102 9.080800 10.453590 11.100080 10.457524 38 H 9.982496 10.553353 11.938908 12.772115 12.312976 39 H 8.089960 8.120094 9.405265 10.541972 10.525808 40 H 5.850242 6.084844 7.429920 8.437558 8.275441 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148916 1.084652 2.166025 43 H 3.412563 3.873736 3.384927 2.166174 1.084981 44 H 2.727345 3.960876 4.888628 4.939369 4.013479 45 H 3.452643 4.466922 5.684708 6.104941 5.407940 46 H 3.330326 3.687846 4.792087 5.498171 5.264229 47 H 4.011800 4.751969 5.685655 6.010000 5.441900 48 H 2.666241 3.208422 3.971884 4.291515 3.895800 31 32 33 34 35 31 C 0.000000 32 H 6.410375 0.000000 33 H 2.984197 4.160382 0.000000 34 H 4.430066 4.909335 4.875704 0.000000 35 H 2.818657 7.099814 4.744380 3.494972 0.000000 36 H 7.823389 8.663076 8.502231 5.195309 5.216845 37 H 9.077581 8.229634 9.178499 5.573963 6.813076 38 H 10.967987 8.938094 10.786131 6.955089 8.937255 39 H 9.385638 7.226676 9.370378 4.968753 8.062651 40 H 7.080457 6.352929 7.471961 2.715958 5.603374 41 H 3.370850 5.078033 4.009124 3.171222 4.529681 42 H 3.392097 7.805708 4.589863 6.932836 6.068854 43 H 2.137197 7.919110 3.974490 6.554144 4.569025 44 H 2.784328 5.161053 2.708198 3.634637 2.580657 45 H 4.090871 4.597303 3.803145 2.545205 3.048406 46 H 4.263317 7.282321 6.129574 2.637093 3.063331 47 H 4.439145 8.512260 6.751772 3.889865 2.521344 48 H 3.086529 7.768249 5.615622 3.735126 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326109 0.000000 38 H 4.728569 2.464890 0.000000 39 H 6.301709 4.962036 4.304055 0.000000 40 H 4.754040 4.300012 4.961699 2.480047 0.000000 41 H 8.193638 8.743151 10.008931 7.269816 5.398216 42 H 11.085447 12.184638 13.843013 11.518048 9.459372 43 H 9.705011 11.105808 13.066799 11.491557 9.196131 44 H 5.978328 7.015945 8.970794 8.255509 6.074833 45 H 4.762089 5.419480 7.242071 6.628798 4.570188 46 H 5.819558 6.867199 8.431478 6.313950 3.971805 47 H 5.435346 7.015079 8.902826 7.514506 5.115485 48 H 6.733438 8.114331 9.911774 8.023818 5.638275 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448038 5.935274 4.493581 0.000000 45 H 4.541763 7.160239 6.059355 1.774411 0.000000 46 H 3.525917 6.463372 6.099651 4.760781 4.392733 47 H 4.919666 6.934750 6.023509 4.926469 4.839244 48 H 3.562682 5.197696 4.597262 4.425898 4.740421 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333914 0.0738606 0.0661335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3307773266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763993354 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-108729.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2248 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2248 850. Error on total polarization charges = 0.00629 SCF Done: E(RAPFD) = -1794.25413391 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13402133D+02 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 3.84D+02 1.05D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 7.02D+01 1.26D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 9.15D-01 9.33D-02. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.56D-03 8.17D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.38D-05 2.39D-04. 132 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 2.06D-08 7.86D-06. 41 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.30D-11 2.75D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.45D-14 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 896 with 147 vectors. Isotropic polarizability for W= 0.000000 324.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02492 -24.77661 -24.76034 -19.19402 -14.45998 Alpha occ. eigenvalues -- -14.40090 -14.39023 -14.37599 -14.35874 -10.31176 Alpha occ. eigenvalues -- -10.30644 -10.30625 -10.30189 -10.27705 -10.27336 Alpha occ. eigenvalues -- -10.26816 -10.26692 -10.26375 -10.26012 -10.25624 Alpha occ. eigenvalues -- -10.25136 -10.25135 -10.24792 -10.24711 -10.24591 Alpha occ. eigenvalues -- -10.24152 -10.23998 -10.23779 -10.23697 -10.23163 Alpha occ. eigenvalues -- -10.21314 -8.04145 -5.98791 -5.98421 -5.98152 Alpha occ. eigenvalues -- -1.26042 -1.24814 -1.10375 -1.06186 -1.01558 Alpha occ. eigenvalues -- -0.93144 -0.92499 -0.90371 -0.90184 -0.86448 Alpha occ. eigenvalues -- -0.85039 -0.84238 -0.82345 -0.79988 -0.78971 Alpha occ. eigenvalues -- -0.77805 -0.76021 -0.75502 -0.69381 -0.68241 Alpha occ. eigenvalues -- -0.66762 -0.65209 -0.64811 -0.63870 -0.62371 Alpha occ. eigenvalues -- -0.61388 -0.60742 -0.58197 -0.57896 -0.56228 Alpha occ. eigenvalues -- -0.55312 -0.55207 -0.54131 -0.53120 -0.51743 Alpha occ. eigenvalues -- -0.50557 -0.49777 -0.49529 -0.48751 -0.47871 Alpha occ. eigenvalues -- -0.47712 -0.47577 -0.46392 -0.45882 -0.45612 Alpha occ. eigenvalues -- -0.45255 -0.45008 -0.44457 -0.44065 -0.43856 Alpha occ. eigenvalues -- -0.42626 -0.42397 -0.41851 -0.41235 -0.39849 Alpha occ. eigenvalues -- -0.39725 -0.39357 -0.39153 -0.38349 -0.37978 Alpha occ. eigenvalues -- -0.37389 -0.37129 -0.36548 -0.35971 -0.35564 Alpha occ. eigenvalues -- -0.34492 -0.33760 -0.32032 -0.31220 -0.30225 Alpha occ. eigenvalues -- -0.29868 -0.29636 -0.28656 -0.28542 -0.27793 Alpha occ. eigenvalues -- -0.26589 -0.25575 -0.24772 Alpha virt. eigenvalues -- -0.07088 -0.04180 -0.02629 -0.02195 -0.00638 Alpha virt. eigenvalues -- 0.00328 0.01328 0.02810 0.03414 0.06007 Alpha virt. eigenvalues -- 0.07507 0.08361 0.09760 0.09995 0.10539 Alpha virt. eigenvalues -- 0.11519 0.12334 0.13006 0.13467 0.13927 Alpha virt. eigenvalues -- 0.14789 0.14843 0.15527 0.15847 0.16584 Alpha virt. eigenvalues -- 0.16864 0.17059 0.17511 0.17852 0.17920 Alpha virt. eigenvalues -- 0.18322 0.19211 0.19495 0.20226 0.21054 Alpha virt. eigenvalues -- 0.22053 0.22614 0.22995 0.23571 0.24366 Alpha virt. eigenvalues -- 0.25174 0.25757 0.26259 0.26819 0.28001 Alpha virt. eigenvalues -- 0.28310 0.29554 0.30024 0.31063 0.31841 Alpha virt. eigenvalues -- 0.32331 0.33135 0.33709 0.34656 0.36140 Alpha virt. eigenvalues -- 0.36620 0.38251 0.38783 0.39789 0.40474 Alpha virt. eigenvalues -- 0.42953 0.43728 0.44144 0.46632 0.47466 Alpha virt. eigenvalues -- 0.48715 0.49311 0.49983 0.50492 0.51222 Alpha virt. eigenvalues -- 0.51796 0.52747 0.53051 0.53268 0.53743 Alpha virt. eigenvalues -- 0.53900 0.54690 0.55189 0.55597 0.56045 Alpha virt. eigenvalues -- 0.56494 0.57028 0.57519 0.57828 0.58306 Alpha virt. eigenvalues -- 0.58379 0.59012 0.59308 0.59755 0.60017 Alpha virt. eigenvalues -- 0.60224 0.60765 0.61209 0.61859 0.62380 Alpha virt. eigenvalues -- 0.63527 0.63689 0.65186 0.65329 0.65747 Alpha virt. eigenvalues -- 0.66156 0.66588 0.67059 0.68095 0.68672 Alpha virt. eigenvalues -- 0.69949 0.70616 0.71004 0.71865 0.72895 Alpha virt. eigenvalues -- 0.73248 0.73713 0.74348 0.74996 0.76538 Alpha virt. eigenvalues -- 0.76838 0.77548 0.78247 0.78425 0.78845 Alpha virt. eigenvalues -- 0.79385 0.79558 0.80115 0.80806 0.81680 Alpha virt. eigenvalues -- 0.81856 0.82065 0.82439 0.83050 0.83751 Alpha virt. eigenvalues -- 0.83999 0.84665 0.84951 0.85192 0.86076 Alpha virt. eigenvalues -- 0.86777 0.87280 0.87921 0.88306 0.88360 Alpha virt. eigenvalues -- 0.88977 0.89415 0.90075 0.90941 0.91816 Alpha virt. eigenvalues -- 0.92352 0.92493 0.93511 0.94160 0.94561 Alpha virt. eigenvalues -- 0.95857 0.96178 0.96490 0.97898 0.98638 Alpha virt. eigenvalues -- 1.00257 1.00612 1.01499 1.01827 1.02177 Alpha virt. eigenvalues -- 1.04182 1.05775 1.06790 1.08841 1.10026 Alpha virt. eigenvalues -- 1.10664 1.11098 1.11442 1.12130 1.13309 Alpha virt. eigenvalues -- 1.13638 1.15349 1.16337 1.17564 1.17945 Alpha virt. eigenvalues -- 1.18817 1.19944 1.20628 1.20847 1.21969 Alpha virt. eigenvalues -- 1.22665 1.23676 1.24898 1.26525 1.26692 Alpha virt. eigenvalues -- 1.28161 1.29039 1.29652 1.30691 1.30878 Alpha virt. eigenvalues -- 1.32843 1.33122 1.34500 1.35194 1.35918 Alpha virt. eigenvalues -- 1.36358 1.36593 1.37335 1.37495 1.37538 Alpha virt. eigenvalues -- 1.38132 1.39043 1.40389 1.40923 1.42516 Alpha virt. eigenvalues -- 1.43261 1.43383 1.44318 1.45608 1.46853 Alpha virt. eigenvalues -- 1.47107 1.48441 1.49316 1.50565 1.50718 Alpha virt. eigenvalues -- 1.51159 1.52302 1.52353 1.54082 1.54672 Alpha virt. eigenvalues -- 1.55995 1.56504 1.59782 1.60426 1.62837 Alpha virt. eigenvalues -- 1.63510 1.66024 1.66832 1.68266 1.69393 Alpha virt. eigenvalues -- 1.70277 1.73375 1.74876 1.75250 1.75706 Alpha virt. eigenvalues -- 1.76469 1.77076 1.77689 1.78972 1.79805 Alpha virt. eigenvalues -- 1.79996 1.80472 1.81631 1.82093 1.82946 Alpha virt. eigenvalues -- 1.83260 1.84375 1.85107 1.85866 1.86796 Alpha virt. eigenvalues -- 1.87025 1.88279 1.88737 1.89842 1.90527 Alpha virt. eigenvalues -- 1.91305 1.92033 1.92686 1.93337 1.93518 Alpha virt. eigenvalues -- 1.94051 1.94107 1.95069 1.95810 1.96198 Alpha virt. eigenvalues -- 1.96436 1.96989 1.97504 1.98017 1.98812 Alpha virt. eigenvalues -- 2.00308 2.00874 2.02351 2.03206 2.04845 Alpha virt. eigenvalues -- 2.05052 2.06107 2.06379 2.07334 2.07917 Alpha virt. eigenvalues -- 2.09278 2.09834 2.10149 2.10902 2.11155 Alpha virt. eigenvalues -- 2.11840 2.13272 2.14573 2.15286 2.16605 Alpha virt. eigenvalues -- 2.16921 2.18310 2.20672 2.22474 2.22657 Alpha virt. eigenvalues -- 2.22999 2.24027 2.25135 2.26228 2.26583 Alpha virt. eigenvalues -- 2.27412 2.28132 2.28598 2.29368 2.30458 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3.04983 Alpha virt. eigenvalues -- 3.05949 3.07127 3.08522 3.09248 3.13318 Alpha virt. eigenvalues -- 3.14785 3.17630 3.18630 3.19340 3.21999 Alpha virt. eigenvalues -- 3.23339 3.25214 3.26927 3.29525 3.33676 Alpha virt. eigenvalues -- 3.36081 3.36775 3.38654 3.39860 3.45790 Alpha virt. eigenvalues -- 3.47291 3.48377 3.49344 3.50222 3.51669 Alpha virt. eigenvalues -- 3.52825 3.58449 3.59609 3.78700 3.79542 Alpha virt. eigenvalues -- 3.83858 3.95952 4.04592 4.06607 4.07637 Alpha virt. eigenvalues -- 4.10645 4.12153 4.13512 4.15892 4.16600 Alpha virt. eigenvalues -- 4.19250 4.23573 4.26799 4.28097 4.31539 Alpha virt. eigenvalues -- 4.35125 4.39589 4.41145 4.42980 4.44654 Alpha virt. eigenvalues -- 4.46882 4.48536 4.53812 4.64404 4.65580 Alpha virt. eigenvalues -- 4.69487 4.76030 4.87702 4.91425 5.31937 Alpha virt. eigenvalues -- 5.77043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.292022 -0.000065 0.000000 -0.000478 -0.000013 -0.000003 2 F -0.000065 9.102338 0.000000 0.000018 -0.000059 -0.000001 3 F 0.000000 0.000000 9.086768 0.000000 -0.000000 -0.000000 4 O -0.000478 0.000018 0.000000 8.233078 -0.003712 0.003249 5 N -0.000013 -0.000059 -0.000000 -0.003712 6.740209 0.286247 6 N -0.000003 -0.000001 -0.000000 0.003249 0.286247 6.791312 7 N -0.000000 -0.000000 0.000000 -0.000072 -0.076919 -0.066346 8 N -0.081556 -0.000000 0.000000 -0.020068 -0.000017 -0.000034 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000426 -0.116444 0.465282 11 C 0.000000 0.000022 -0.000002 0.000871 0.369224 -0.107316 12 C 0.001577 -0.006490 0.000000 -0.059696 0.249039 -0.054626 13 C 0.001142 0.001614 -0.000032 0.233975 -0.056252 -0.002720 14 C -0.057807 -0.007667 0.000000 -0.045500 0.004099 -0.000006 15 C 0.001069 -0.000111 -0.000000 -0.006050 -0.000101 0.000000 16 C 0.310378 0.000280 -0.000000 -0.010994 0.000058 -0.000045 17 C 0.311377 -0.000000 0.000000 -0.000049 0.000000 0.000001 18 C -0.083888 0.000000 0.000000 0.000539 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003304 0.000000 -0.000000 0.000113 -0.000000 -0.000005 21 C 0.000253 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000039 -0.000000 -0.000000 -0.000149 0.000000 0.000004 26 C -0.000240 -0.060889 0.003595 -0.051494 -0.004527 0.000028 27 C 0.000004 0.002904 -0.037844 -0.008562 0.000717 0.000058 28 C 0.000000 -0.000064 0.287228 0.000762 -0.000021 0.000002 29 C 0.000000 0.002930 -0.043028 -0.000008 0.000021 0.000000 30 C -0.000001 -0.042827 0.003315 -0.000060 -0.000000 0.000001 31 C -0.000024 0.278891 0.000113 0.003083 -0.001334 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005502 -0.049274 33 H -0.000000 -0.000089 -0.000000 0.000029 -0.044838 0.003095 34 H 0.001065 0.000002 0.000000 0.284072 -0.000604 0.002598 35 H -0.001847 0.016397 -0.000000 0.003412 0.000007 -0.000002 36 H -0.029052 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000058 -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 0.000031 -0.000000 0.000000 0.000180 0.000000 -0.000005 41 H 0.000000 -0.000014 -0.000797 0.015446 -0.000079 0.000024 42 H -0.000000 -0.000018 -0.000936 0.000000 0.000000 0.000000 43 H 0.000000 0.000060 -0.000018 0.000000 0.000000 0.000000 44 H 0.000158 0.014273 -0.000000 0.003315 -0.033341 0.002983 45 H -0.001055 0.000130 -0.000000 -0.002175 -0.032381 0.005418 46 H 0.000110 -0.000005 0.000000 0.012109 -0.000002 -0.000000 47 H 0.002405 -0.000003 0.000000 0.000178 0.000001 -0.000000 48 H -0.000241 0.000062 -0.000000 0.000034 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081556 -0.000000 -0.000000 0.000000 0.001577 2 F -0.000000 -0.000000 0.000000 0.000000 0.000022 -0.006490 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000072 -0.020068 -0.000000 0.000426 0.000871 -0.059696 5 N -0.076919 -0.000017 -0.000000 -0.116444 0.369224 0.249039 6 N -0.066346 -0.000034 -0.000000 0.465282 -0.107316 -0.054626 7 N 6.752473 0.000000 0.000000 0.451944 0.508520 0.006067 8 N 0.000000 6.971502 -0.000000 0.000001 -0.000004 -0.005868 9 N 0.000000 -0.000000 6.728535 -0.000000 -0.000000 0.000000 10 C 0.451944 0.000001 -0.000000 4.718283 -0.126093 0.009061 11 C 0.508520 -0.000004 -0.000000 -0.126093 4.721295 -0.038928 12 C 0.006067 -0.005868 0.000000 0.009061 -0.038928 5.085693 13 C 0.000027 -0.002585 0.000000 0.000349 -0.005001 0.332363 14 C -0.000001 -0.061760 0.000000 0.000006 0.000153 -0.071984 15 C 0.000000 -0.005227 -0.000000 -0.000000 -0.000001 0.005379 16 C -0.000000 0.400825 0.000000 0.000001 -0.000012 -0.007541 17 C 0.000000 -0.102930 -0.000000 0.000000 0.000000 -0.000100 18 C 0.000000 0.425032 -0.000000 -0.000000 -0.000000 -0.000002 19 C -0.000000 -0.000000 0.881466 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.063836 0.000012 -0.000000 -0.000000 0.000029 21 C -0.000000 0.004659 -0.000086 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000127 -0.000106 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000010 -0.097945 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000606 -0.000075 -0.000000 0.000000 -0.000000 25 C 0.000000 -0.007112 -0.000086 0.000000 0.000000 -0.000005 26 C -0.000334 0.000020 -0.000000 -0.000063 0.003750 -0.072558 27 C -0.000371 -0.000000 -0.000000 0.000140 0.002655 -0.000172 28 C -0.000054 0.000000 0.000000 0.000005 0.000087 0.000010 29 C -0.000004 -0.000000 0.000000 -0.000000 -0.000126 -0.000001 30 C 0.000009 0.000000 0.000000 -0.000001 -0.000629 -0.000077 31 C 0.000067 0.000005 0.000000 0.000002 -0.000643 -0.000482 32 H -0.042231 0.000000 0.000000 0.404285 0.006325 -0.000141 33 H -0.029054 0.000000 -0.000000 0.005874 0.389113 0.002624 34 H 0.000005 0.053549 0.000000 0.000021 0.000051 -0.002569 35 H 0.000000 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-0.003267 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000087 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000018 0.000046 0.000002 -0.000011 42 H -0.005006 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.521364 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.533413 -0.020972 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.020972 0.517552 -0.000008 -0.000003 -0.000002 46 H 0.000000 -0.000014 -0.000008 0.536645 -0.026495 -0.024751 47 H -0.000000 -0.000001 -0.000003 -0.026495 0.554365 -0.026106 48 H -0.000001 -0.000006 -0.000002 -0.024751 -0.026106 0.542685 Mulliken charges: 1 1 S 0.331375 2 F -0.301615 3 F -0.298364 4 O -0.585825 5 N -0.284479 6 N -0.279904 7 N -0.503635 8 N -0.529254 9 N -0.512788 10 C 0.187155 11 C 0.273306 12 C -0.114682 13 C 0.243573 14 C -0.174519 15 C -0.375196 16 C 0.062798 17 C -0.398054 18 C 0.274479 19 C 0.274808 20 C 0.062412 21 C -0.151750 22 C -0.113618 23 C 0.047560 24 C -0.109510 25 C -0.138907 26 C -0.049975 27 C -0.177692 28 C 0.359762 29 C -0.183735 30 C -0.181366 31 C 0.325961 32 H 0.154991 33 H 0.173450 34 H 0.355941 35 H 0.164274 36 H 0.197128 37 H 0.150480 38 H 0.168460 39 H 0.169952 40 H 0.165571 41 H 0.182672 42 H 0.165567 43 H 0.166292 44 H 0.172168 45 H 0.179824 46 H 0.157531 47 H 0.145297 48 H 0.152080 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.331375 2 F -0.301615 3 F -0.298364 4 O -0.229884 5 N -0.284479 6 N -0.279904 7 N -0.503635 8 N -0.529254 9 N -0.512788 10 C 0.342146 11 C 0.446756 12 C 0.237311 13 C 0.243573 14 C -0.010246 15 C 0.079711 16 C 0.062798 17 C -0.200926 18 C 0.274479 19 C 0.274808 20 C 0.062412 21 C -0.001271 22 C 0.054841 23 C 0.047560 24 C 0.060443 25 C 0.026665 26 C -0.049975 27 C 0.004980 28 C 0.359762 29 C -0.018168 30 C -0.015074 31 C 0.325961 APT charges: 1 1 S -0.147716 2 F -0.573022 3 F -0.600659 4 O -0.828773 5 N -0.291825 6 N -0.281487 7 N -0.565440 8 N -0.674530 9 N -0.505518 10 C 0.261374 11 C 0.344812 12 C 0.251727 13 C 0.573819 14 C -0.020002 15 C -0.021733 16 C 0.442243 17 C -0.084949 18 C 0.172704 19 C 0.388648 20 C 0.272310 21 C -0.173825 22 C 0.044185 23 C -0.093297 24 C 0.067462 25 C -0.183103 26 C -0.029281 27 C -0.148999 28 C 0.634335 29 C -0.098297 30 C -0.046756 31 C 0.454941 32 H 0.064742 33 H 0.095225 34 H 0.510612 35 H 0.029991 36 H 0.121921 37 H 0.058284 38 H 0.062200 39 H 0.063986 40 H 0.087551 41 H 0.138672 42 H 0.080594 43 H 0.078481 44 H 0.029297 45 H 0.012306 46 H 0.035496 47 H -0.005119 48 H -0.003587 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.147716 2 F -0.573022 3 F -0.600659 4 O -0.318162 5 N -0.291825 6 N -0.281487 7 N -0.565440 8 N -0.674530 9 N -0.505518 10 C 0.326117 11 C 0.440037 12 C 0.293329 13 C 0.573819 14 C 0.009988 15 C 0.005056 16 C 0.442243 17 C 0.036972 18 C 0.172704 19 C 0.388648 20 C 0.272310 21 C -0.115541 22 C 0.106386 23 C -0.093297 24 C 0.131448 25 C -0.095552 26 C -0.029281 27 C -0.010327 28 C 0.634335 29 C -0.017703 30 C 0.031725 31 C 0.454941 Electronic spatial extent (au): = 99721.9101 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.8606 Y= 0.4647 Z= -2.6891 Tot= 10.2312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.6774 YY= -193.9946 ZZ= -221.8232 XY= -81.1347 XZ= -75.5620 YZ= -6.5477 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8210 YY= 10.5038 ZZ= -17.3248 XY= -81.1347 XZ= -75.5620 YZ= -6.5477 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -280.3314 YYY= -5011.1644 ZZZ= -3722.3161 XYY= -852.2242 XXY= -1651.7551 XXZ= -1184.5603 XZZ= -855.3767 YZZ= -1524.6378 YYZ= -1185.6876 XYZ= -473.4585 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4100.4287 YYYY= -91446.5123 ZZZZ= -55972.6552 XXXY= -2055.0482 XXXZ= -2636.6416 YYYX= -10072.7059 YYYZ= -26678.2343 ZZZX= -10801.3560 ZZZY= -23332.9124 XXYY= -15838.4556 XXZZ= -10529.5630 YYZZ= -21324.8096 XXYZ= -8310.5273 YYXZ= -4259.4596 ZZXY= -4648.3289 N-N= 3.135276399335D+03 E-N=-1.047069617390D+04 KE= 1.781301729990D+03 Exact polarizability: 354.821 -57.935 228.796 39.940 -88.439 391.117 Approx polarizability: 512.351 -98.970 296.168 30.239 -95.451 483.485 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3405 -0.0013 0.0013 0.0013 1.5994 5.4679 Low frequencies --- 14.6455 24.3389 28.6086 Diagonal vibrational polarizability: 63.4582088 78.0234234 75.0469295 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.6080 24.3062 28.6073 Red. masses -- 8.7402 6.7552 5.3314 Frc consts -- 0.0011 0.0024 0.0026 IR Inten -- 0.2142 0.1809 0.2824 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.11 -0.06 0.00 0.10 0.03 0.02 0.04 0.00 2 9 0.01 0.08 0.06 -0.04 -0.06 -0.11 -0.04 -0.07 0.02 3 9 -0.06 0.04 -0.04 0.07 -0.04 0.05 0.05 0.20 0.03 4 8 -0.04 -0.06 -0.06 -0.03 0.04 0.03 -0.00 -0.07 -0.05 5 7 0.07 -0.12 0.06 -0.07 -0.01 0.06 0.00 -0.06 -0.02 6 7 0.03 -0.19 0.08 -0.18 0.01 0.19 0.04 -0.08 -0.08 7 7 0.16 -0.21 0.12 0.05 -0.10 0.18 -0.04 -0.03 -0.05 8 7 -0.03 -0.00 -0.03 -0.03 -0.01 -0.03 -0.00 -0.07 -0.02 9 7 0.09 0.28 0.03 0.09 0.00 -0.14 -0.03 0.03 0.06 10 6 0.09 -0.24 0.11 -0.10 -0.04 0.26 0.02 -0.06 -0.09 11 6 0.15 -0.13 0.08 0.06 -0.07 0.05 -0.05 -0.03 -0.01 12 6 0.03 -0.05 0.02 -0.09 0.03 -0.04 0.01 -0.08 0.00 13 6 -0.02 -0.02 -0.02 -0.04 0.01 -0.01 -0.00 -0.06 -0.02 14 6 -0.04 0.01 -0.03 -0.03 -0.01 -0.02 0.00 -0.07 -0.03 15 6 -0.08 0.03 -0.06 -0.00 -0.02 -0.00 0.01 -0.07 -0.02 16 6 -0.04 -0.03 -0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.02 17 6 -0.05 -0.10 -0.06 0.02 0.11 0.03 0.02 0.06 0.01 18 6 -0.04 -0.04 -0.04 -0.00 0.05 -0.01 0.01 -0.00 -0.00 19 6 0.06 0.22 0.01 0.07 0.01 -0.11 -0.02 0.02 0.04 20 6 -0.02 0.01 -0.03 0.01 0.03 -0.03 0.00 0.00 0.01 21 6 -0.04 0.00 -0.04 0.09 0.12 -0.02 0.07 0.19 0.02 22 6 -0.01 0.07 -0.02 0.11 0.11 -0.04 0.07 0.19 0.03 23 6 0.03 0.14 -0.00 0.05 0.01 -0.08 -0.02 0.01 0.03 24 6 0.05 0.15 -0.00 -0.03 -0.07 -0.10 -0.09 -0.17 0.01 25 6 0.02 0.08 -0.02 -0.05 -0.06 -0.07 -0.08 -0.17 0.00 26 6 -0.02 0.02 -0.00 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 27 6 -0.04 0.01 -0.03 0.02 -0.01 0.02 0.01 0.05 -0.00 28 6 -0.04 0.05 -0.01 0.04 -0.04 0.01 0.02 0.13 0.03 29 6 -0.02 0.10 0.02 0.05 -0.08 -0.03 0.01 0.13 0.05 30 6 -0.01 0.11 0.05 0.02 -0.08 -0.07 -0.01 0.06 0.05 31 6 -0.01 0.07 0.03 -0.01 -0.05 -0.06 -0.02 -0.01 0.02 32 1 0.08 -0.31 0.14 -0.16 -0.05 0.37 0.04 -0.07 -0.14 33 1 0.19 -0.08 0.07 0.17 -0.10 -0.04 -0.09 -0.01 0.03 34 1 -0.03 -0.05 -0.05 -0.05 0.03 0.02 0.01 -0.08 -0.05 35 1 -0.03 0.04 -0.00 -0.04 -0.02 -0.03 -0.00 -0.08 -0.03 36 1 -0.06 -0.14 -0.07 0.04 0.16 0.05 0.04 0.11 0.03 37 1 -0.07 -0.05 -0.05 0.14 0.19 0.01 0.14 0.33 0.02 38 1 -0.02 0.07 -0.02 0.17 0.18 -0.03 0.13 0.34 0.04 39 1 0.08 0.21 0.01 -0.08 -0.15 -0.13 -0.15 -0.31 0.01 40 1 0.03 0.09 -0.01 -0.11 -0.13 -0.08 -0.14 -0.31 -0.01 41 1 -0.06 -0.03 -0.06 0.02 0.01 0.06 0.02 0.05 -0.02 42 1 -0.02 0.13 0.04 0.07 -0.10 -0.04 0.02 0.19 0.08 43 1 0.01 0.15 0.08 0.02 -0.11 -0.11 -0.02 0.06 0.07 44 1 0.07 0.00 0.03 -0.05 0.04 -0.11 -0.01 -0.09 0.04 45 1 -0.00 -0.07 0.01 -0.18 0.05 -0.04 0.04 -0.10 0.00 46 1 -0.10 0.00 -0.09 0.01 0.00 0.02 0.01 -0.07 -0.01 47 1 -0.10 0.05 -0.07 0.01 -0.03 -0.00 0.01 -0.07 -0.04 48 1 -0.08 0.06 -0.06 0.00 -0.03 -0.01 0.04 -0.07 -0.02 4 5 6 A A A Frequencies -- 33.0271 36.0707 49.4838 Red. masses -- 8.1021 7.0867 6.5355 Frc consts -- 0.0052 0.0054 0.0094 IR Inten -- 1.4554 1.0500 0.2749 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.01 0.07 0.03 0.04 0.03 0.06 0.22 0.02 2 9 0.00 -0.04 -0.06 -0.13 -0.16 -0.08 0.04 -0.01 0.05 3 9 0.20 0.04 0.21 0.06 0.24 0.03 -0.03 -0.01 -0.05 4 8 -0.09 -0.07 0.06 -0.01 0.03 -0.03 0.02 -0.09 -0.04 5 7 -0.01 -0.01 -0.05 0.00 -0.02 -0.05 -0.02 -0.08 0.04 6 7 0.04 -0.02 -0.12 -0.06 -0.02 0.02 0.02 -0.11 -0.03 7 7 -0.05 -0.01 -0.14 0.12 -0.17 -0.06 -0.12 0.08 0.11 8 7 -0.09 0.00 0.03 0.03 0.04 0.03 -0.04 -0.13 -0.05 9 7 0.16 0.10 -0.16 -0.08 -0.13 0.04 0.04 0.10 -0.02 10 6 0.02 -0.02 -0.18 0.01 -0.11 0.01 -0.04 -0.01 0.02 11 6 -0.07 0.00 -0.06 0.11 -0.11 -0.10 -0.11 0.04 0.12 12 6 -0.01 -0.01 0.01 -0.03 0.03 -0.07 0.00 -0.12 0.02 13 6 -0.05 -0.03 0.04 -0.02 0.00 -0.04 0.02 -0.08 -0.02 14 6 -0.09 0.04 0.05 -0.00 -0.02 0.01 0.02 -0.10 -0.06 15 6 -0.17 0.04 0.04 0.01 -0.04 0.04 0.08 -0.12 -0.03 16 6 -0.09 0.03 0.05 0.03 0.02 0.02 -0.00 -0.05 -0.04 17 6 -0.07 -0.02 0.05 0.04 0.07 0.04 0.03 0.21 0.03 18 6 -0.08 -0.02 0.03 0.04 0.06 0.04 -0.02 0.01 -0.01 19 6 0.10 0.06 -0.12 -0.04 -0.08 0.04 0.02 0.05 -0.02 20 6 -0.05 -0.03 -0.00 0.04 0.05 0.04 -0.03 -0.02 -0.02 21 6 -0.03 -0.10 -0.00 -0.04 -0.09 0.02 -0.08 -0.14 -0.03 22 6 0.02 -0.07 -0.04 -0.07 -0.13 0.02 -0.07 -0.12 -0.03 23 6 0.04 0.02 -0.08 -0.01 -0.02 0.04 -0.01 0.01 -0.02 24 6 0.01 0.08 -0.08 0.08 0.14 0.06 0.04 0.11 -0.01 25 6 -0.03 0.05 -0.04 0.10 0.17 0.06 0.02 0.09 -0.01 26 6 0.00 -0.04 0.04 -0.04 -0.01 -0.04 0.02 -0.04 -0.01 27 6 0.05 -0.02 0.11 0.00 0.09 -0.01 0.00 -0.04 -0.03 28 6 0.14 0.01 0.13 0.01 0.13 -0.00 -0.01 -0.00 -0.02 29 6 0.18 0.02 0.09 -0.04 0.06 -0.02 -0.01 0.03 0.02 30 6 0.13 -0.00 0.02 -0.09 -0.05 -0.05 0.01 0.03 0.04 31 6 0.04 -0.03 -0.00 -0.09 -0.07 -0.06 0.02 -0.01 0.03 32 1 0.05 -0.04 -0.24 -0.01 -0.14 0.06 -0.02 -0.01 -0.01 33 1 -0.12 0.02 -0.02 0.17 -0.13 -0.16 -0.16 0.08 0.18 34 1 -0.12 -0.06 0.06 0.02 0.05 -0.02 0.02 -0.12 -0.06 35 1 -0.07 0.08 0.07 -0.02 -0.05 0.00 0.03 -0.12 -0.10 36 1 -0.07 -0.03 0.05 0.05 0.09 0.05 0.04 0.37 0.07 37 1 -0.05 -0.17 0.03 -0.09 -0.19 0.02 -0.13 -0.25 -0.02 38 1 0.04 -0.12 -0.04 -0.13 -0.26 0.01 -0.11 -0.21 -0.04 39 1 0.03 0.15 -0.11 0.12 0.23 0.07 0.08 0.21 -0.00 40 1 -0.05 0.10 -0.05 0.16 0.29 0.07 0.06 0.17 0.00 41 1 0.03 -0.02 0.15 0.04 0.15 0.00 -0.00 -0.06 -0.06 42 1 0.25 0.05 0.11 -0.03 0.09 -0.01 -0.02 0.05 0.02 43 1 0.15 0.01 -0.02 -0.12 -0.10 -0.06 0.02 0.05 0.07 44 1 -0.02 -0.01 0.01 0.00 0.04 -0.12 -0.02 -0.13 0.07 45 1 0.01 0.02 0.02 -0.07 0.07 -0.07 0.03 -0.17 0.01 46 1 -0.19 0.00 0.01 0.02 -0.02 0.05 0.06 -0.12 0.03 47 1 -0.19 0.08 0.05 0.02 -0.05 0.06 0.07 -0.11 -0.07 48 1 -0.18 0.05 0.04 -0.00 -0.07 0.03 0.14 -0.14 -0.03 7 8 9 A A A Frequencies -- 64.0851 69.8891 80.0201 Red. masses -- 8.3526 5.2686 5.8711 Frc consts -- 0.0202 0.0152 0.0221 IR Inten -- 2.7777 0.2256 0.4029 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.11 0.03 0.00 -0.01 0.00 -0.06 -0.03 -0.09 2 9 -0.02 -0.02 0.02 0.06 0.10 0.05 0.01 -0.05 0.11 3 9 -0.03 0.05 -0.02 -0.03 -0.06 -0.01 -0.04 0.04 -0.01 4 8 0.04 0.07 0.03 -0.01 -0.03 -0.00 0.08 0.04 0.07 5 7 0.03 0.06 -0.03 -0.06 -0.02 -0.04 0.02 0.01 0.03 6 7 -0.03 0.19 0.09 -0.12 0.15 0.09 0.04 0.04 0.02 7 7 0.10 -0.08 -0.14 -0.03 -0.10 -0.14 0.04 -0.06 -0.08 8 7 -0.01 -0.10 -0.01 -0.01 -0.03 -0.01 -0.03 0.05 0.05 9 7 0.12 0.32 0.10 -0.02 -0.07 -0.01 0.08 -0.04 -0.24 10 6 0.01 0.10 0.02 -0.10 0.10 0.03 0.05 -0.01 -0.05 11 6 0.11 -0.10 -0.16 0.00 -0.17 -0.18 0.02 -0.04 -0.03 12 6 0.03 0.06 -0.00 -0.04 -0.05 -0.02 0.03 -0.00 0.06 13 6 0.03 0.05 0.02 -0.02 -0.05 -0.01 0.06 0.00 0.05 14 6 0.04 0.03 0.03 -0.01 -0.07 -0.02 0.09 -0.06 -0.01 15 6 0.05 0.03 0.02 0.02 -0.08 -0.00 0.27 -0.11 0.06 16 6 0.03 0.02 0.02 -0.01 -0.05 -0.01 -0.01 -0.00 -0.01 17 6 -0.02 -0.03 -0.01 0.02 0.03 0.02 -0.11 0.03 -0.03 18 6 -0.04 -0.13 -0.03 0.01 0.02 0.01 -0.09 0.06 0.04 19 6 0.04 0.11 0.05 -0.00 -0.03 -0.00 0.01 0.01 -0.12 20 6 -0.08 -0.21 -0.03 0.03 0.04 0.01 -0.09 0.07 0.04 21 6 -0.09 -0.19 -0.03 0.02 0.03 0.01 -0.05 0.05 0.05 22 6 -0.07 -0.13 -0.01 0.02 0.02 0.01 -0.02 0.03 0.01 23 6 -0.04 -0.09 0.01 0.02 0.02 0.01 -0.04 0.04 -0.04 24 6 -0.07 -0.17 0.00 0.03 0.04 0.01 -0.09 0.06 -0.05 25 6 -0.09 -0.23 -0.02 0.03 0.05 0.01 -0.11 0.07 -0.01 26 6 0.00 0.02 0.01 -0.02 -0.04 -0.01 0.04 0.01 0.06 27 6 0.00 0.04 0.00 -0.05 -0.10 -0.03 0.04 0.03 0.03 28 6 -0.03 0.03 -0.01 0.01 -0.00 0.01 -0.02 0.01 0.02 29 6 -0.06 -0.01 -0.01 0.10 0.16 0.08 -0.08 -0.05 0.03 30 6 -0.05 -0.03 0.00 0.11 0.19 0.09 -0.06 -0.07 0.06 31 6 -0.02 -0.01 0.01 0.05 0.07 0.04 -0.00 -0.04 0.07 32 1 -0.02 0.17 0.08 -0.15 0.21 0.11 0.06 -0.00 -0.08 33 1 0.18 -0.22 -0.27 0.07 -0.33 -0.31 0.01 -0.07 -0.03 34 1 0.02 0.01 0.01 -0.02 -0.05 -0.01 0.08 0.05 0.08 35 1 0.03 0.02 0.03 -0.02 -0.08 -0.04 0.08 -0.13 -0.12 36 1 -0.03 -0.02 -0.02 0.03 0.07 0.03 -0.15 0.03 -0.05 37 1 -0.10 -0.20 -0.04 0.02 0.02 0.01 -0.04 0.04 0.08 38 1 -0.06 -0.08 -0.01 0.01 -0.00 0.00 0.02 0.02 0.01 39 1 -0.05 -0.15 0.02 0.03 0.05 0.01 -0.10 0.06 -0.08 40 1 -0.09 -0.26 -0.02 0.04 0.07 0.01 -0.15 0.08 -0.01 41 1 0.02 0.07 0.00 -0.10 -0.19 -0.07 0.07 0.07 0.03 42 1 -0.08 -0.02 -0.01 0.15 0.25 0.12 -0.12 -0.07 0.01 43 1 -0.08 -0.05 0.00 0.18 0.31 0.14 -0.10 -0.11 0.07 44 1 0.02 0.05 -0.01 -0.07 -0.08 0.01 0.01 -0.02 0.08 45 1 0.04 0.08 0.01 0.01 -0.05 -0.01 0.06 -0.01 0.06 46 1 0.06 0.04 0.02 0.02 -0.07 0.03 0.27 -0.06 0.20 47 1 0.06 0.02 0.03 0.02 -0.09 -0.02 0.28 -0.15 -0.02 48 1 0.04 0.04 0.02 0.05 -0.10 -0.01 0.38 -0.17 0.04 10 11 12 A A A Frequencies -- 89.0113 108.6684 141.4936 Red. masses -- 5.8714 5.7783 5.7591 Frc consts -- 0.0274 0.0402 0.0679 IR Inten -- 0.0507 0.2093 3.7358 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.02 0.00 -0.01 -0.04 0.01 0.06 -0.00 -0.05 2 9 0.01 -0.10 0.03 -0.01 -0.00 -0.10 0.04 0.07 -0.01 3 9 0.00 0.09 -0.06 -0.01 -0.02 -0.09 0.02 0.03 -0.01 4 8 0.00 -0.17 -0.08 0.01 0.04 -0.05 0.01 -0.00 -0.03 5 7 0.15 -0.08 -0.07 -0.02 0.01 -0.07 -0.05 0.00 0.04 6 7 0.09 0.11 0.06 -0.04 -0.09 -0.08 -0.04 0.01 0.03 7 7 0.01 0.18 0.10 0.01 0.05 0.10 -0.04 -0.06 -0.04 8 7 -0.02 0.04 0.04 0.04 0.11 0.11 0.05 -0.08 -0.00 9 7 0.03 -0.02 -0.08 0.16 0.07 -0.08 0.24 -0.07 -0.23 10 6 0.01 0.25 0.16 -0.02 -0.06 0.03 -0.03 -0.03 -0.02 11 6 0.10 -0.03 -0.04 0.01 0.10 0.03 -0.05 -0.04 -0.00 12 6 0.15 -0.09 -0.03 -0.04 0.05 -0.13 -0.03 -0.03 0.03 13 6 0.05 -0.09 -0.03 -0.01 0.00 -0.07 0.01 0.01 -0.01 14 6 -0.02 0.02 0.02 0.02 -0.02 0.03 0.01 0.01 -0.02 15 6 -0.18 0.01 0.02 0.06 -0.11 0.15 -0.13 0.14 -0.18 16 6 -0.02 0.02 0.02 0.03 0.06 0.07 0.06 -0.08 -0.03 17 6 -0.05 -0.02 0.01 -0.03 -0.03 0.04 0.03 0.05 -0.01 18 6 -0.04 0.02 0.03 -0.01 0.05 0.08 0.02 -0.00 0.02 19 6 0.00 -0.00 -0.03 0.04 -0.02 0.01 0.02 -0.02 0.06 20 6 -0.03 0.02 0.03 -0.04 -0.01 0.09 -0.02 0.01 0.09 21 6 -0.02 0.02 0.03 -0.03 -0.04 0.09 -0.06 0.01 0.09 22 6 -0.01 0.01 0.02 -0.03 -0.08 0.07 -0.08 0.01 0.13 23 6 -0.02 0.02 -0.00 -0.04 -0.08 0.05 -0.07 -0.00 0.17 24 6 -0.03 0.02 -0.00 -0.08 -0.09 0.05 -0.05 -0.01 0.17 25 6 -0.04 0.03 0.01 -0.07 -0.05 0.07 -0.02 -0.01 0.14 26 6 0.02 -0.08 -0.04 -0.03 -0.03 -0.09 0.02 0.04 -0.01 27 6 0.02 -0.03 -0.06 -0.04 -0.06 -0.10 0.02 0.04 -0.01 28 6 -0.00 0.02 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.02 29 6 -0.03 0.01 -0.01 0.08 0.15 -0.02 -0.02 -0.05 -0.05 30 6 -0.03 -0.04 0.01 0.08 0.15 -0.02 -0.01 -0.03 -0.04 31 6 -0.00 -0.08 -0.00 0.01 0.03 -0.07 0.02 0.03 -0.02 32 1 -0.05 0.42 0.27 -0.03 -0.12 0.05 -0.02 -0.03 -0.04 33 1 0.13 -0.15 -0.12 0.04 0.18 0.06 -0.06 -0.05 -0.00 34 1 0.00 -0.14 -0.06 0.07 0.12 -0.00 0.02 -0.02 -0.04 35 1 0.02 0.08 0.06 -0.01 -0.08 -0.02 0.01 0.08 0.11 36 1 -0.05 -0.04 -0.00 -0.06 -0.09 0.01 0.01 0.11 -0.00 37 1 -0.02 0.02 0.04 -0.02 -0.03 0.11 -0.07 0.02 0.07 38 1 0.00 0.01 0.02 -0.02 -0.08 0.08 -0.12 0.02 0.13 39 1 -0.04 0.02 -0.02 -0.09 -0.11 0.03 -0.04 -0.02 0.20 40 1 -0.05 0.03 0.01 -0.08 -0.04 0.07 0.02 -0.02 0.14 41 1 0.04 -0.03 -0.09 -0.07 -0.11 -0.13 0.03 0.06 0.00 42 1 -0.05 0.05 0.00 0.14 0.23 0.02 -0.04 -0.09 -0.07 43 1 -0.05 -0.04 0.04 0.13 0.23 0.01 -0.02 -0.06 -0.06 44 1 0.14 -0.08 0.02 0.00 0.06 -0.20 -0.05 -0.05 0.05 45 1 0.20 -0.09 -0.03 -0.11 0.10 -0.12 -0.01 -0.07 0.02 46 1 -0.23 -0.07 -0.02 0.07 -0.08 0.24 -0.09 0.11 -0.41 47 1 -0.23 0.10 0.05 0.07 -0.12 0.19 -0.10 0.11 -0.13 48 1 -0.19 0.01 0.02 0.09 -0.21 0.12 -0.30 0.28 -0.14 13 14 15 A A A Frequencies -- 153.6042 161.5151 176.9869 Red. masses -- 8.6122 7.6608 7.6224 Frc consts -- 0.1197 0.1177 0.1407 IR Inten -- 6.7516 1.1437 1.3328 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.07 0.01 -0.01 0.07 0.07 0.01 -0.04 -0.02 2 9 0.17 0.31 0.08 0.08 0.24 -0.01 -0.18 0.12 -0.11 3 9 0.11 0.18 0.05 0.07 0.12 0.04 0.01 -0.11 0.26 4 8 -0.02 -0.07 -0.08 -0.02 0.01 -0.03 -0.08 -0.02 -0.09 5 7 -0.04 -0.06 0.02 0.02 -0.01 -0.06 0.14 -0.09 -0.07 6 7 -0.04 -0.01 0.03 -0.00 -0.01 -0.03 0.13 0.00 -0.03 7 7 -0.08 -0.05 -0.03 0.03 0.03 0.03 0.05 0.10 0.04 8 7 0.04 0.18 0.05 -0.08 -0.16 -0.02 0.01 -0.04 -0.06 9 7 0.01 0.16 0.11 -0.02 -0.21 -0.07 0.08 0.04 -0.05 10 6 -0.06 -0.00 0.00 0.00 0.01 0.02 0.07 0.11 0.04 11 6 -0.07 -0.09 -0.01 0.04 0.02 -0.02 0.10 -0.02 -0.03 12 6 -0.01 -0.09 0.03 0.00 0.02 -0.05 0.07 -0.01 0.02 13 6 -0.01 -0.04 -0.04 -0.03 0.01 -0.03 -0.09 0.01 -0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.02 0.02 -0.03 -0.07 -0.05 15 6 -0.03 -0.10 0.08 0.09 -0.12 0.14 0.17 -0.06 -0.06 16 6 -0.01 0.06 0.02 -0.03 0.00 0.04 -0.02 -0.08 -0.06 17 6 0.04 0.07 0.04 -0.07 -0.17 -0.01 0.07 0.09 0.00 18 6 0.06 0.17 0.05 -0.09 -0.23 -0.03 0.05 0.05 -0.02 19 6 -0.01 -0.05 -0.02 0.04 0.06 0.04 -0.03 -0.03 0.02 20 6 0.05 0.09 0.01 -0.06 -0.15 -0.01 0.04 0.05 -0.01 21 6 0.04 -0.00 0.01 -0.03 -0.03 0.00 -0.00 0.03 -0.01 22 6 -0.01 -0.13 -0.03 0.04 0.15 0.05 -0.06 -0.03 0.01 23 6 -0.03 -0.16 -0.06 0.08 0.19 0.08 -0.06 -0.06 0.04 24 6 -0.04 -0.11 -0.06 0.07 0.12 0.07 -0.02 -0.04 0.04 25 6 0.00 0.02 -0.02 -0.00 -0.05 0.03 0.03 0.01 0.02 26 6 -0.00 0.00 -0.03 -0.05 -0.00 -0.05 -0.17 0.06 0.02 27 6 0.01 0.01 -0.03 -0.04 -0.01 -0.05 -0.15 0.02 0.10 28 6 0.01 -0.01 -0.03 -0.01 0.00 -0.04 -0.05 -0.03 0.11 29 6 -0.08 -0.18 -0.12 -0.04 -0.08 -0.10 0.01 -0.02 0.03 30 6 -0.06 -0.14 -0.10 -0.03 -0.05 -0.10 -0.03 0.03 -0.04 31 6 0.03 0.04 -0.02 -0.00 0.05 -0.05 -0.14 0.07 -0.03 32 1 -0.06 0.04 0.00 -0.02 0.01 0.06 0.05 0.20 0.09 33 1 -0.08 -0.13 -0.02 0.06 0.03 -0.03 0.10 -0.07 -0.05 34 1 0.02 -0.01 -0.04 -0.02 -0.02 -0.05 -0.05 -0.04 -0.09 35 1 -0.01 -0.02 -0.06 -0.03 -0.07 -0.05 -0.08 -0.14 -0.09 36 1 0.05 0.03 0.04 -0.08 -0.18 -0.01 0.09 0.14 0.03 37 1 0.06 0.03 0.04 -0.06 -0.07 -0.02 -0.00 0.05 -0.03 38 1 -0.00 -0.18 -0.03 0.05 0.22 0.05 -0.10 -0.04 0.00 39 1 -0.06 -0.14 -0.09 0.10 0.16 0.10 -0.02 -0.07 0.07 40 1 -0.00 0.07 -0.02 -0.00 -0.12 0.03 0.07 0.02 0.03 41 1 0.03 0.05 -0.01 -0.04 0.00 -0.03 -0.20 0.01 0.16 42 1 -0.13 -0.27 -0.15 -0.04 -0.12 -0.11 0.07 -0.04 0.03 43 1 -0.08 -0.18 -0.12 -0.03 -0.06 -0.11 0.01 0.03 -0.11 44 1 -0.05 -0.11 0.10 0.02 0.04 -0.05 0.10 0.06 0.10 45 1 0.04 -0.15 0.02 0.00 0.03 -0.05 0.14 -0.00 0.04 46 1 -0.08 -0.14 0.20 0.05 -0.11 0.32 0.22 0.04 0.00 47 1 -0.08 -0.03 0.06 0.06 -0.09 0.10 0.23 -0.16 -0.14 48 1 0.08 -0.18 0.06 0.22 -0.23 0.11 0.23 -0.05 -0.06 16 17 18 A A A Frequencies -- 194.5893 207.2500 225.3878 Red. masses -- 4.6832 4.1187 1.4262 Frc consts -- 0.1045 0.1042 0.0427 IR Inten -- 1.5003 5.0426 0.0980 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.04 -0.01 -0.03 -0.03 -0.02 0.02 2 9 0.08 0.03 0.16 -0.02 0.04 -0.08 0.01 -0.00 -0.00 3 9 0.03 0.09 0.05 0.00 -0.00 -0.03 -0.01 -0.00 -0.03 4 8 -0.02 0.04 0.11 0.01 0.00 -0.02 -0.02 -0.00 0.02 5 7 0.01 0.04 -0.17 0.02 -0.01 0.01 0.00 0.02 -0.03 6 7 -0.07 -0.04 -0.11 0.03 0.01 0.01 -0.01 0.00 -0.02 7 7 0.08 0.07 0.07 -0.00 0.00 -0.01 0.02 0.01 0.01 8 7 -0.01 -0.06 -0.02 -0.05 -0.08 0.08 -0.04 -0.05 -0.01 9 7 0.00 0.02 0.01 -0.06 -0.03 0.16 0.02 0.00 0.02 10 6 -0.02 -0.03 0.03 0.01 0.02 -0.00 0.00 -0.00 0.00 11 6 0.09 0.11 -0.06 0.00 -0.02 0.00 0.02 0.02 -0.01 12 6 -0.05 0.11 -0.15 0.02 -0.02 0.02 -0.01 0.03 -0.02 13 6 -0.03 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.01 14 6 -0.02 -0.04 -0.02 0.02 -0.03 0.01 -0.01 -0.01 -0.02 15 6 0.00 0.03 -0.11 0.05 0.06 -0.12 0.01 0.01 -0.05 16 6 -0.01 -0.08 -0.03 -0.00 -0.09 0.01 -0.04 -0.05 -0.02 17 6 0.02 0.07 0.01 -0.09 0.08 0.06 0.00 0.04 0.03 18 6 0.01 0.02 0.00 -0.09 0.01 0.11 -0.01 0.00 0.01 19 6 -0.00 -0.01 -0.01 0.11 -0.02 -0.04 0.02 -0.02 0.01 20 6 0.01 0.02 0.01 -0.08 -0.01 0.12 0.00 0.01 0.02 21 6 0.01 0.01 0.01 0.04 -0.06 0.14 0.02 0.00 0.02 22 6 -0.00 -0.02 -0.00 0.15 -0.05 0.04 0.02 -0.02 0.01 23 6 -0.01 -0.02 -0.01 0.13 -0.00 -0.06 0.01 -0.03 0.01 24 6 -0.01 -0.01 -0.01 -0.00 0.02 -0.07 0.00 -0.01 0.01 25 6 -0.00 0.02 -0.00 -0.10 0.01 0.03 0.01 0.01 0.02 26 6 -0.01 -0.11 -0.00 -0.01 0.03 -0.02 0.02 0.02 0.01 27 6 -0.04 -0.15 -0.01 -0.00 0.04 -0.02 0.03 0.03 0.01 28 6 -0.03 -0.05 0.03 0.00 0.02 -0.03 0.01 0.01 -0.01 29 6 -0.04 -0.04 0.06 0.01 0.01 -0.05 -0.00 -0.00 -0.01 30 6 -0.03 -0.04 0.07 0.01 0.02 -0.05 0.00 -0.00 -0.00 31 6 0.00 -0.05 0.06 0.00 0.03 -0.04 0.02 0.01 0.00 32 1 -0.06 -0.09 0.12 0.02 0.04 -0.01 -0.00 -0.02 0.02 33 1 0.17 0.18 -0.08 -0.01 -0.03 0.00 0.04 0.04 -0.02 34 1 -0.07 0.05 0.11 0.04 0.02 -0.01 -0.05 -0.02 0.01 35 1 -0.03 -0.04 0.02 -0.00 -0.04 0.05 -0.01 -0.01 -0.02 36 1 0.03 0.13 0.03 -0.12 0.17 0.06 0.02 0.08 0.05 37 1 0.01 0.01 0.01 0.05 -0.13 0.24 0.02 -0.00 0.03 38 1 -0.00 -0.03 -0.00 0.24 -0.08 0.05 0.01 -0.02 0.01 39 1 -0.01 -0.01 -0.02 -0.03 0.05 -0.18 -0.00 -0.01 -0.00 40 1 -0.00 0.03 -0.00 -0.19 0.03 0.02 0.01 0.01 0.02 41 1 -0.04 -0.17 -0.02 -0.00 0.05 -0.02 0.04 0.04 0.01 42 1 -0.03 0.01 0.08 0.01 -0.01 -0.06 -0.02 -0.02 -0.02 43 1 -0.02 -0.00 0.10 0.01 0.01 -0.06 -0.01 -0.01 -0.00 44 1 0.01 0.13 -0.28 0.01 -0.01 0.04 0.00 0.03 -0.04 45 1 -0.13 0.25 -0.12 0.03 -0.04 0.01 -0.02 0.05 -0.01 46 1 0.17 0.18 -0.35 0.24 0.23 -0.40 -0.28 -0.28 0.31 47 1 0.15 -0.15 0.05 0.22 -0.15 0.02 -0.26 0.30 -0.46 48 1 -0.30 0.11 -0.09 -0.26 0.19 -0.09 0.56 0.04 -0.03 19 20 21 A A A Frequencies -- 232.1490 258.2356 279.0577 Red. masses -- 3.9468 5.6524 7.8591 Frc consts -- 0.1253 0.2221 0.3606 IR Inten -- 1.4656 0.0566 1.0125 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.04 0.15 0.00 0.03 -0.04 -0.12 0.12 -0.11 2 9 0.05 -0.03 -0.03 0.02 -0.00 0.07 0.01 -0.07 0.05 3 9 -0.02 0.02 -0.13 -0.06 -0.14 -0.02 0.02 0.04 0.02 4 8 -0.07 -0.02 0.05 -0.07 -0.09 -0.04 -0.11 -0.06 0.01 5 7 0.02 -0.01 0.02 -0.01 -0.06 -0.18 0.00 -0.03 0.04 6 7 0.04 0.01 0.01 -0.09 -0.07 -0.10 0.02 -0.01 0.03 7 7 0.01 0.01 -0.01 -0.00 0.03 0.05 -0.04 -0.01 -0.01 8 7 -0.10 -0.05 -0.05 0.01 0.07 0.01 -0.07 0.23 -0.04 9 7 0.04 0.04 -0.04 0.02 -0.04 0.03 0.17 -0.12 0.12 10 6 0.02 0.02 -0.00 -0.08 -0.01 0.04 -0.00 0.01 -0.01 11 6 0.01 -0.01 0.01 0.04 -0.01 -0.10 -0.03 -0.04 0.02 12 6 0.01 0.01 0.03 -0.03 -0.02 -0.07 -0.00 -0.00 0.01 13 6 -0.03 0.02 0.01 -0.03 -0.02 -0.03 -0.04 0.03 -0.02 14 6 -0.07 -0.01 -0.01 -0.03 -0.01 -0.04 -0.06 0.09 -0.08 15 6 0.13 0.01 -0.03 -0.03 -0.07 0.04 0.14 0.08 -0.06 16 6 -0.13 -0.03 0.00 0.01 0.05 -0.01 -0.10 0.18 -0.06 17 6 0.04 -0.01 0.09 -0.02 -0.01 -0.04 -0.10 -0.03 -0.14 18 6 0.01 -0.01 -0.02 -0.00 0.01 -0.01 -0.04 0.06 -0.07 19 6 -0.05 -0.03 0.03 0.04 0.00 0.03 0.15 -0.07 0.17 20 6 0.05 0.04 -0.04 -0.01 -0.02 0.00 0.02 -0.02 -0.05 21 6 0.01 0.05 -0.05 0.01 -0.03 0.01 0.08 -0.06 -0.03 22 6 -0.06 -0.00 -0.01 0.03 -0.00 0.01 0.08 -0.03 0.03 23 6 -0.06 -0.05 0.03 0.04 0.01 0.03 0.13 -0.05 0.14 24 6 0.00 -0.02 0.04 0.01 -0.01 0.02 0.07 -0.06 0.12 25 6 0.06 0.03 -0.01 -0.00 -0.03 0.02 0.07 -0.07 0.07 26 6 0.05 0.02 -0.01 0.07 0.12 0.06 -0.01 -0.04 -0.02 27 6 0.08 0.06 -0.02 0.18 0.31 0.16 -0.05 -0.13 -0.04 28 6 0.03 0.03 -0.04 0.06 0.10 0.07 -0.02 -0.05 -0.00 29 6 0.01 0.01 -0.04 -0.03 -0.04 0.02 0.00 0.00 0.03 30 6 0.03 0.00 -0.03 -0.01 0.01 0.03 -0.01 -0.01 0.02 31 6 0.06 0.00 -0.03 0.04 0.07 0.06 -0.01 -0.04 0.00 32 1 0.03 0.04 -0.02 -0.13 -0.00 0.15 0.01 0.03 -0.03 33 1 -0.01 -0.02 0.01 0.11 0.00 -0.15 -0.06 -0.06 0.03 34 1 -0.13 -0.05 0.02 -0.06 -0.03 -0.01 -0.17 -0.04 0.02 35 1 -0.08 -0.05 -0.07 -0.05 -0.04 -0.05 -0.06 0.05 -0.18 36 1 0.11 0.01 0.13 -0.04 -0.04 -0.06 -0.14 -0.12 -0.18 37 1 0.02 0.09 -0.08 0.00 -0.05 0.02 0.08 -0.08 -0.00 38 1 -0.10 0.00 -0.02 0.02 0.01 0.01 0.01 0.03 0.02 39 1 0.01 -0.04 0.08 0.01 -0.00 0.01 0.06 -0.06 0.10 40 1 0.11 0.03 0.00 0.00 -0.05 0.02 0.16 -0.12 0.08 41 1 0.09 0.07 -0.02 0.23 0.40 0.20 -0.08 -0.18 -0.05 42 1 -0.01 -0.02 -0.06 -0.13 -0.22 -0.06 0.04 0.07 0.06 43 1 0.00 -0.02 -0.02 -0.05 -0.08 -0.01 0.01 0.02 0.03 44 1 0.01 0.03 0.05 -0.03 -0.03 -0.09 0.01 0.03 0.04 45 1 0.01 -0.01 0.02 0.02 0.06 -0.04 -0.01 -0.04 0.00 46 1 0.40 0.33 -0.24 0.08 0.05 -0.05 0.20 0.20 0.02 47 1 0.39 -0.33 0.16 0.07 -0.17 0.23 0.20 -0.03 -0.16 48 1 -0.22 0.04 -0.03 -0.23 -0.14 0.02 0.21 0.09 -0.06 22 23 24 A A A Frequencies -- 287.5439 295.2152 310.2315 Red. masses -- 5.6703 4.5289 7.2350 Frc consts -- 0.2762 0.2326 0.4103 IR Inten -- 0.3742 0.9604 5.5476 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.07 0.10 -0.04 -0.08 -0.08 0.02 0.01 -0.04 2 9 0.01 -0.02 0.02 0.01 0.01 -0.02 -0.01 0.05 -0.09 3 9 0.01 0.01 0.00 -0.01 0.01 -0.03 -0.04 0.06 -0.09 4 8 -0.01 -0.02 -0.03 -0.04 0.02 0.06 0.04 0.25 0.30 5 7 -0.00 -0.06 -0.04 0.01 0.09 0.08 0.12 -0.30 -0.06 6 7 -0.02 -0.04 -0.02 0.05 0.08 0.05 0.14 -0.16 -0.04 7 7 -0.04 -0.00 0.01 0.06 0.00 -0.03 -0.15 0.04 0.03 8 7 0.07 0.19 0.06 -0.02 -0.02 -0.06 0.01 0.01 -0.00 9 7 -0.10 -0.09 -0.07 0.01 -0.09 0.01 0.01 -0.01 0.00 10 6 -0.04 0.00 0.01 0.07 0.01 -0.02 -0.03 0.09 0.02 11 6 -0.02 -0.05 -0.02 0.03 0.06 0.05 -0.05 -0.24 -0.03 12 6 -0.00 -0.03 -0.01 -0.00 0.05 0.03 -0.06 0.03 0.00 13 6 -0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.04 0.04 0.06 14 6 -0.00 0.02 0.01 -0.04 -0.03 -0.03 -0.00 -0.00 0.01 15 6 0.13 0.12 -0.12 -0.14 -0.16 0.12 -0.08 -0.01 0.03 16 6 0.01 0.04 0.03 -0.04 -0.05 -0.05 0.01 0.00 -0.01 17 6 0.10 0.10 0.10 0.07 0.25 0.02 0.00 0.01 -0.03 18 6 0.08 0.11 0.04 0.03 0.09 -0.02 0.01 0.01 -0.01 19 6 0.02 0.20 -0.01 0.06 0.08 0.06 0.00 0.00 0.01 20 6 -0.02 -0.10 -0.03 0.00 -0.04 -0.04 0.01 -0.00 -0.01 21 6 -0.11 -0.16 -0.05 -0.03 -0.10 -0.05 0.00 -0.00 -0.01 22 6 -0.05 0.03 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 23 6 0.04 0.21 0.00 0.06 0.08 0.05 0.00 0.00 0.01 24 6 -0.01 0.00 -0.01 0.02 -0.02 0.04 0.01 -0.01 0.01 25 6 -0.07 -0.18 -0.05 -0.01 -0.11 -0.01 0.01 -0.01 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.02 27 6 -0.01 -0.03 -0.01 0.01 0.01 0.00 0.02 0.00 0.02 28 6 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 29 6 0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 -0.00 -0.01 31 6 0.00 -0.01 0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.02 32 1 -0.05 0.03 0.04 0.10 -0.03 -0.07 -0.05 0.29 0.06 33 1 -0.02 -0.07 -0.04 0.01 0.09 0.07 -0.12 -0.37 -0.04 34 1 0.03 0.05 0.01 -0.10 -0.03 0.03 -0.07 0.19 0.26 35 1 -0.01 0.01 0.00 -0.05 -0.04 -0.04 0.01 0.02 0.02 36 1 0.12 0.04 0.10 0.09 0.37 0.07 -0.01 0.02 -0.04 37 1 -0.17 -0.24 -0.09 -0.06 -0.17 -0.06 0.00 -0.00 -0.02 38 1 -0.05 0.03 -0.02 -0.04 0.01 -0.01 -0.01 0.01 -0.01 39 1 0.00 -0.01 0.03 0.02 -0.04 0.05 0.01 -0.01 0.01 40 1 -0.12 -0.26 -0.06 0.01 -0.17 -0.01 0.02 -0.01 -0.00 41 1 -0.01 -0.03 -0.01 0.02 0.02 0.01 0.03 0.02 0.03 42 1 0.00 0.01 0.01 0.01 -0.00 -0.01 0.03 0.00 0.00 43 1 0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 0.00 44 1 0.00 -0.02 -0.01 0.01 0.06 0.03 0.13 0.23 -0.09 45 1 0.00 -0.02 -0.01 -0.02 0.04 0.03 -0.20 0.11 0.01 46 1 0.10 0.10 -0.07 -0.11 -0.12 0.10 -0.13 -0.08 0.05 47 1 0.10 0.10 -0.39 -0.11 -0.14 0.38 -0.13 0.06 0.04 48 1 0.33 0.28 -0.07 -0.32 -0.35 0.06 -0.06 -0.04 0.02 25 26 27 A A A Frequencies -- 332.5175 345.2677 387.4883 Red. masses -- 7.5506 8.6805 4.6527 Frc consts -- 0.4919 0.6097 0.4116 IR Inten -- 4.7430 4.8434 3.5337 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 0.08 0.07 -0.02 -0.00 -0.01 -0.06 -0.07 2 9 0.02 -0.06 0.11 0.18 -0.22 0.28 -0.02 -0.08 -0.02 3 9 0.05 -0.10 0.13 0.08 -0.08 0.07 0.03 0.06 -0.00 4 8 0.34 0.28 -0.17 -0.22 0.16 -0.16 -0.01 -0.01 -0.06 5 7 -0.00 -0.04 -0.04 0.06 -0.08 0.07 -0.02 -0.04 -0.09 6 7 -0.02 -0.04 -0.03 0.11 -0.00 0.06 -0.08 -0.06 -0.07 7 7 -0.02 0.00 0.02 -0.04 0.01 -0.03 -0.03 -0.00 0.04 8 7 -0.11 0.00 -0.04 0.04 -0.07 -0.02 -0.02 -0.14 -0.03 9 7 0.05 -0.03 0.02 -0.03 0.02 0.00 0.01 0.01 -0.00 10 6 -0.03 -0.01 0.01 0.04 0.06 -0.01 -0.07 -0.03 0.03 11 6 -0.00 -0.03 -0.03 -0.03 -0.08 0.05 -0.00 -0.03 -0.07 12 6 0.03 -0.06 -0.02 -0.07 0.11 0.00 0.03 -0.04 0.08 13 6 0.11 0.00 -0.06 -0.21 0.16 -0.11 0.01 0.06 0.04 14 6 0.09 -0.03 -0.02 -0.13 0.02 -0.02 0.01 0.17 0.11 15 6 -0.09 -0.02 -0.04 0.00 -0.02 0.04 0.07 0.17 0.20 16 6 -0.11 0.01 -0.01 0.04 -0.03 -0.01 0.02 0.02 0.03 17 6 -0.03 0.06 0.05 0.03 -0.02 -0.00 0.02 0.16 0.03 18 6 -0.04 0.02 -0.02 0.02 -0.03 -0.00 -0.02 -0.03 -0.00 19 6 0.02 -0.02 0.06 0.01 -0.00 -0.05 -0.02 -0.03 0.01 20 6 0.01 -0.00 -0.06 -0.04 0.01 0.07 0.00 -0.02 -0.02 21 6 0.02 -0.01 -0.06 -0.02 0.00 0.08 0.01 0.01 -0.02 22 6 0.00 0.00 -0.02 0.02 -0.01 0.03 0.01 0.02 -0.01 23 6 0.02 -0.01 0.04 -0.00 0.00 -0.03 -0.01 -0.02 0.00 24 6 0.02 -0.02 0.04 -0.03 0.02 -0.03 0.01 0.00 0.00 25 6 0.04 -0.02 -0.01 -0.06 0.03 0.03 0.03 0.01 -0.01 26 6 -0.00 0.02 -0.04 -0.01 0.05 -0.12 0.03 0.06 0.03 27 6 -0.02 0.05 -0.04 -0.00 0.02 -0.05 -0.03 -0.06 -0.02 28 6 -0.01 0.02 -0.02 0.02 0.01 -0.05 -0.03 -0.09 -0.04 29 6 -0.01 0.03 -0.02 0.02 0.02 -0.06 -0.03 -0.08 -0.04 30 6 -0.03 0.01 -0.00 -0.03 0.05 -0.09 0.05 0.07 0.02 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 0.06 0.09 0.03 32 1 -0.04 0.00 0.04 0.06 0.14 -0.05 -0.11 -0.03 0.09 33 1 0.01 -0.03 -0.04 -0.09 -0.15 0.07 0.04 -0.03 -0.11 34 1 0.49 0.21 -0.19 -0.09 0.19 -0.13 0.02 -0.05 -0.07 35 1 0.18 0.07 -0.08 -0.26 -0.13 0.05 0.01 0.18 0.15 36 1 0.03 0.09 0.09 0.03 -0.00 0.00 0.03 0.30 0.06 37 1 0.02 -0.01 -0.06 -0.01 -0.01 0.11 0.01 0.01 -0.03 38 1 -0.05 0.03 -0.02 0.07 -0.03 0.04 0.00 0.05 -0.01 39 1 0.03 -0.02 0.05 -0.05 0.03 -0.06 0.02 0.01 0.01 40 1 0.09 -0.04 0.00 -0.11 0.06 0.02 0.05 0.04 -0.00 41 1 0.00 0.07 -0.05 -0.01 0.03 -0.04 -0.04 -0.08 -0.03 42 1 -0.05 0.04 -0.02 0.03 0.02 -0.06 -0.05 -0.13 -0.05 43 1 -0.02 0.02 -0.01 -0.00 0.06 -0.13 0.06 0.09 0.02 44 1 -0.02 -0.08 0.05 0.06 0.30 0.07 -0.09 -0.10 0.28 45 1 0.09 -0.12 -0.03 -0.15 0.02 -0.04 0.27 -0.13 0.09 46 1 -0.11 -0.09 -0.17 -0.01 0.01 0.19 0.10 0.25 0.29 47 1 -0.11 0.03 0.08 0.00 -0.04 -0.03 0.11 0.11 0.21 48 1 -0.23 -0.01 -0.04 0.13 -0.09 0.02 0.10 0.08 0.18 28 29 30 A A A Frequencies -- 394.8624 407.8118 408.2236 Red. masses -- 5.8302 5.5007 2.9724 Frc consts -- 0.5356 0.5390 0.2918 IR Inten -- 2.8380 6.5928 0.1823 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 -0.05 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 9 0.07 0.12 0.05 0.09 -0.05 -0.02 0.00 -0.00 -0.00 3 9 -0.06 -0.10 -0.04 -0.01 -0.08 0.23 -0.00 -0.00 0.01 4 8 0.00 -0.03 -0.04 0.01 -0.15 0.17 0.00 -0.01 0.01 5 7 -0.01 -0.01 0.01 0.00 -0.01 0.04 0.00 -0.00 0.01 6 7 -0.01 -0.02 0.00 0.02 0.00 0.03 0.00 0.00 0.01 7 7 -0.03 -0.01 0.00 -0.03 -0.01 -0.02 -0.00 -0.00 -0.00 8 7 -0.01 -0.08 -0.01 -0.01 -0.02 0.04 -0.00 0.00 0.01 9 7 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.00 0.01 -0.00 10 6 -0.02 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 11 6 -0.02 -0.02 0.00 -0.03 -0.02 0.03 -0.00 -0.00 0.00 12 6 0.01 0.01 -0.03 -0.00 0.02 -0.11 -0.00 0.00 -0.01 13 6 0.02 0.01 0.00 0.09 -0.06 0.02 0.01 -0.01 -0.00 14 6 0.01 0.10 0.08 0.05 0.02 0.03 0.00 -0.01 -0.00 15 6 0.06 0.13 0.10 0.02 0.04 0.02 -0.00 -0.00 -0.01 16 6 0.02 0.01 0.03 0.01 0.01 0.03 0.00 0.00 0.00 17 6 0.00 0.10 0.02 -0.02 0.05 0.03 -0.00 -0.01 0.00 18 6 -0.02 -0.02 0.00 -0.02 -0.01 0.03 -0.00 -0.01 0.00 19 6 -0.02 -0.02 0.01 -0.03 -0.01 0.02 -0.01 -0.00 -0.00 20 6 0.00 -0.02 -0.02 0.02 -0.03 -0.03 0.01 0.00 -0.00 21 6 0.01 0.00 -0.02 0.03 0.03 -0.03 -0.09 -0.18 -0.02 22 6 0.00 0.02 -0.01 -0.02 -0.01 -0.02 0.09 0.19 0.02 23 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 24 6 0.01 -0.00 0.00 0.04 0.02 0.01 -0.09 -0.18 -0.02 25 6 0.03 0.01 -0.01 0.03 -0.03 -0.02 0.10 0.19 0.02 26 6 -0.04 -0.09 -0.03 0.04 -0.03 -0.01 0.00 -0.00 -0.00 27 6 0.02 0.03 0.01 -0.05 0.11 -0.11 -0.00 0.01 -0.00 28 6 0.09 0.16 0.07 -0.15 0.11 -0.11 -0.01 0.00 -0.01 29 6 0.13 0.23 0.11 -0.12 0.09 -0.20 -0.01 -0.00 -0.01 30 6 -0.13 -0.23 -0.09 -0.03 0.10 -0.04 0.00 0.01 0.00 31 6 -0.12 -0.23 -0.09 0.08 0.01 -0.05 0.01 0.00 -0.00 32 1 -0.02 0.00 0.00 0.01 0.03 -0.04 0.01 0.00 -0.01 33 1 -0.04 -0.04 0.00 -0.07 -0.04 0.04 -0.01 -0.00 0.01 34 1 0.03 -0.02 -0.03 -0.17 -0.15 0.15 -0.01 -0.01 0.01 35 1 0.03 0.13 0.11 0.08 0.06 0.04 0.01 -0.00 -0.00 36 1 0.00 0.19 0.04 -0.04 0.08 0.02 -0.01 0.03 0.01 37 1 0.01 0.01 -0.03 0.04 0.08 -0.06 -0.21 -0.41 -0.04 38 1 0.00 0.05 -0.01 -0.04 -0.01 -0.02 0.19 0.40 0.03 39 1 0.02 0.00 0.02 0.07 0.06 0.04 -0.20 -0.41 -0.04 40 1 0.05 0.03 -0.01 0.04 -0.05 -0.02 0.21 0.39 0.04 41 1 0.00 -0.00 -0.01 0.06 0.14 -0.26 0.01 0.01 -0.01 42 1 0.21 0.40 0.18 -0.18 0.08 -0.22 -0.02 -0.01 -0.02 43 1 -0.17 -0.31 -0.12 -0.10 0.11 0.11 -0.00 0.01 0.01 44 1 0.03 0.00 -0.08 0.11 0.03 -0.41 0.01 0.01 -0.05 45 1 -0.05 0.02 -0.04 -0.30 0.18 -0.10 -0.04 0.02 -0.01 46 1 0.08 0.18 0.16 0.02 0.03 -0.00 -0.00 -0.01 -0.01 47 1 0.09 0.09 0.07 0.02 0.04 0.02 -0.00 -0.00 -0.01 48 1 0.11 0.11 0.10 0.01 0.06 0.03 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 416.1453 439.2882 449.6355 Red. masses -- 2.5880 5.3922 11.1348 Frc consts -- 0.2641 0.6131 1.3263 IR Inten -- 3.9724 1.0761 2.3403 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 0.00 0.00 0.02 -0.06 0.01 -0.01 0.00 2 9 0.07 -0.03 -0.01 0.01 -0.01 0.03 -0.29 0.06 0.22 3 9 -0.02 -0.02 0.04 0.02 0.01 -0.05 0.38 -0.15 -0.13 4 8 -0.02 0.04 0.11 -0.06 0.03 -0.03 -0.03 -0.06 0.21 5 7 -0.02 0.03 -0.07 0.00 0.01 -0.00 -0.01 0.00 -0.01 6 7 -0.05 -0.00 -0.06 0.01 0.02 0.00 -0.01 -0.00 -0.01 7 7 0.04 0.01 0.03 0.02 0.01 0.00 -0.00 -0.00 0.00 8 7 0.01 0.03 0.00 0.01 0.07 0.24 -0.01 -0.01 -0.00 9 7 -0.01 -0.01 0.00 0.03 0.06 -0.05 -0.01 -0.00 -0.00 10 6 -0.01 -0.03 0.02 0.02 0.00 0.00 -0.01 -0.01 0.00 11 6 0.04 0.05 -0.05 0.02 0.02 0.00 -0.00 0.00 -0.00 12 6 0.03 -0.08 0.17 -0.02 0.00 0.05 0.02 -0.03 -0.00 13 6 -0.03 0.01 0.03 -0.08 0.00 -0.00 0.05 -0.02 -0.01 14 6 -0.02 -0.03 -0.02 0.00 -0.12 0.06 0.02 0.02 -0.01 15 6 -0.02 -0.04 -0.03 -0.02 -0.04 -0.08 0.00 0.01 0.01 16 6 -0.01 -0.01 -0.01 0.06 -0.06 0.09 -0.00 0.02 -0.00 17 6 0.00 -0.04 -0.02 -0.13 0.09 0.10 0.01 -0.00 0.00 18 6 0.01 0.02 -0.00 -0.11 -0.02 0.15 0.01 0.00 0.00 19 6 0.01 0.02 -0.00 -0.16 -0.10 0.06 0.00 0.01 -0.01 20 6 0.00 0.02 0.01 0.03 -0.18 -0.10 0.01 0.01 0.01 21 6 -0.01 -0.01 0.01 0.06 0.01 -0.13 -0.00 -0.00 0.01 22 6 -0.00 -0.01 0.00 0.01 0.10 -0.05 -0.00 -0.01 0.00 23 6 0.01 0.01 -0.00 -0.05 -0.05 -0.00 -0.00 0.01 -0.00 24 6 -0.01 -0.01 -0.00 0.12 0.04 0.02 -0.00 -0.01 -0.00 25 6 -0.01 0.00 0.00 0.14 -0.05 -0.08 0.00 0.00 0.00 26 6 0.01 0.02 0.01 -0.04 -0.00 -0.02 -0.05 0.07 -0.06 27 6 -0.05 -0.01 -0.04 0.00 0.02 0.02 -0.07 0.12 -0.23 28 6 -0.03 0.05 -0.03 0.03 -0.02 -0.00 0.22 0.01 -0.29 29 6 0.02 0.10 -0.06 0.02 -0.03 -0.01 0.03 0.02 -0.06 30 6 -0.04 -0.03 -0.08 0.02 0.02 -0.02 -0.01 -0.05 0.08 31 6 0.02 -0.02 -0.06 -0.02 0.01 -0.02 -0.24 0.08 0.14 32 1 -0.04 -0.07 0.06 0.02 -0.01 -0.00 -0.01 -0.02 0.00 33 1 0.11 0.09 -0.07 0.03 0.03 0.00 0.00 0.01 -0.01 34 1 -0.10 0.00 0.08 0.08 0.20 0.08 -0.28 -0.13 0.14 35 1 -0.03 -0.04 -0.03 -0.06 -0.17 0.12 0.02 0.02 -0.01 36 1 -0.00 -0.08 -0.03 -0.27 0.10 0.02 0.00 -0.00 0.00 37 1 -0.02 -0.03 0.01 0.08 0.14 -0.22 -0.01 -0.01 0.01 38 1 0.00 -0.02 0.00 0.01 0.25 -0.05 -0.00 -0.02 0.00 39 1 -0.03 -0.04 -0.01 0.22 0.14 0.13 -0.01 -0.02 -0.00 40 1 -0.02 -0.00 0.00 0.24 0.02 -0.07 -0.00 -0.01 0.00 41 1 -0.04 -0.05 -0.11 -0.01 0.04 0.06 -0.15 0.08 -0.12 42 1 0.05 0.14 -0.04 0.04 -0.05 -0.01 -0.26 0.18 -0.05 43 1 -0.08 -0.08 -0.06 0.06 0.05 -0.05 0.05 -0.06 -0.07 44 1 -0.17 -0.16 0.57 -0.05 0.01 0.17 -0.02 -0.05 0.07 45 1 0.49 -0.29 0.16 0.09 -0.05 0.05 0.09 -0.09 -0.01 46 1 -0.03 -0.05 -0.03 -0.05 -0.12 -0.17 -0.00 0.01 0.01 47 1 -0.03 -0.02 -0.03 -0.06 -0.02 -0.19 -0.00 0.02 0.03 48 1 -0.02 -0.04 -0.03 0.01 0.12 -0.03 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 474.5420 483.3983 540.3402 Red. masses -- 5.3689 3.3521 7.6785 Frc consts -- 0.7123 0.4615 1.3209 IR Inten -- 3.2188 3.3516 8.6632 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.05 -0.01 0.01 -0.00 0.15 -0.05 0.06 2 9 0.02 0.01 0.02 -0.02 -0.04 -0.01 0.00 0.01 -0.03 3 9 0.01 0.01 -0.02 -0.01 -0.01 -0.00 0.02 -0.01 0.00 4 8 -0.01 0.01 -0.03 -0.01 -0.03 -0.04 -0.02 -0.00 -0.04 5 7 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 8 7 -0.03 -0.10 0.08 -0.02 -0.02 0.04 0.02 -0.01 0.03 9 7 -0.05 -0.10 -0.04 -0.01 -0.02 -0.02 0.22 -0.13 0.17 10 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.01 12 6 -0.00 0.00 0.01 -0.03 0.05 -0.02 -0.02 0.02 0.03 13 6 -0.03 -0.01 0.01 0.02 0.02 0.02 -0.03 -0.00 0.04 14 6 0.01 -0.02 0.10 0.03 -0.03 -0.01 -0.03 -0.02 0.03 15 6 0.01 0.05 0.03 -0.02 -0.04 -0.01 -0.00 0.00 0.01 16 6 0.01 -0.09 0.05 0.01 -0.02 0.01 0.03 -0.05 0.00 17 6 -0.11 -0.09 -0.01 -0.04 -0.02 0.02 -0.08 -0.01 0.07 18 6 -0.04 0.03 0.09 -0.02 0.00 0.04 -0.11 0.06 -0.04 19 6 0.07 0.27 0.08 -0.00 0.06 0.02 0.16 -0.08 0.21 20 6 0.17 0.23 -0.01 0.05 0.04 -0.01 -0.17 0.10 -0.16 21 6 0.05 0.03 -0.06 0.02 0.01 -0.02 -0.09 0.07 -0.21 22 6 -0.09 -0.15 -0.05 -0.02 -0.03 -0.01 -0.06 0.04 -0.22 23 6 0.02 0.07 0.00 0.00 0.01 -0.00 0.07 -0.04 0.05 24 6 -0.03 -0.18 -0.02 0.00 -0.04 -0.00 -0.17 0.08 -0.04 25 6 0.09 0.01 -0.04 0.03 -0.00 -0.02 -0.18 0.11 -0.07 26 6 -0.06 -0.07 -0.03 0.10 0.18 0.08 0.02 -0.02 0.04 27 6 0.02 0.06 0.03 -0.07 -0.13 -0.05 -0.01 0.01 -0.03 28 6 -0.00 -0.02 -0.01 0.04 0.07 0.03 -0.00 0.02 -0.04 29 6 -0.00 -0.04 -0.03 0.04 0.07 0.03 -0.02 0.02 -0.02 30 6 0.04 0.06 0.01 -0.07 -0.13 -0.06 0.01 -0.03 0.05 31 6 -0.04 -0.06 -0.04 0.11 0.20 0.08 0.03 -0.03 0.04 32 1 0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.00 0.01 0.01 33 1 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.01 -0.01 -0.01 34 1 0.08 0.07 0.02 -0.01 -0.08 -0.07 0.19 0.22 0.10 35 1 -0.02 -0.03 0.15 0.02 -0.04 -0.00 -0.05 -0.03 0.07 36 1 -0.19 -0.06 -0.04 -0.07 -0.01 0.01 -0.08 -0.04 0.06 37 1 -0.04 -0.10 -0.12 -0.00 -0.01 -0.04 -0.06 0.07 -0.13 38 1 -0.22 -0.36 -0.07 -0.05 -0.07 -0.02 -0.24 0.14 -0.25 39 1 -0.12 -0.41 0.01 -0.01 -0.09 0.01 -0.23 0.13 -0.23 40 1 0.04 -0.14 -0.05 0.03 -0.03 -0.02 -0.11 0.07 -0.06 41 1 0.08 0.18 0.08 -0.24 -0.44 -0.19 0.02 0.01 -0.08 42 1 0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.08 0.06 -0.02 43 1 0.12 0.19 0.05 -0.27 -0.48 -0.21 -0.02 -0.04 0.10 44 1 -0.01 0.00 0.03 0.05 0.07 -0.18 -0.00 0.03 -0.01 45 1 0.02 -0.01 0.01 -0.18 0.17 0.00 -0.04 0.07 0.04 46 1 0.01 0.03 0.01 -0.03 -0.07 -0.05 0.01 0.02 0.01 47 1 0.01 0.03 -0.04 -0.03 -0.01 0.04 0.01 -0.02 -0.03 48 1 0.04 0.12 0.06 -0.06 -0.04 -0.01 0.02 0.03 0.02 37 38 39 A A A Frequencies -- 548.7028 569.1160 572.7744 Red. masses -- 4.5761 6.2319 4.6525 Frc consts -- 0.8117 1.1892 0.8993 IR Inten -- 13.1244 6.3206 12.9873 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.02 0.01 -0.01 -0.01 0.02 -0.03 0.01 2 9 0.01 0.05 -0.11 0.00 0.00 -0.01 -0.01 0.02 -0.03 3 9 0.07 -0.04 0.03 0.00 -0.00 0.00 0.01 -0.00 0.03 4 8 -0.05 0.04 -0.15 -0.01 0.00 -0.01 -0.03 0.01 -0.00 5 7 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 0.01 -0.02 -0.02 0.00 0.00 -0.00 0.00 -0.01 -0.00 7 7 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 0.03 0.02 -0.01 -0.00 0.02 0.03 -0.02 0.02 0.00 9 7 -0.03 0.03 -0.03 -0.10 -0.05 0.10 -0.03 -0.09 -0.07 10 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 12 6 -0.06 0.08 0.10 -0.01 0.00 0.01 0.00 0.01 0.00 13 6 -0.07 0.02 0.09 -0.01 -0.00 0.00 0.01 0.04 -0.04 14 6 -0.09 -0.03 0.03 0.00 -0.02 0.00 0.01 0.03 -0.09 15 6 -0.01 -0.01 0.01 -0.00 -0.01 -0.02 -0.00 -0.04 -0.04 16 6 -0.03 -0.08 -0.01 0.01 0.03 0.02 0.02 0.11 -0.01 17 6 0.02 -0.02 -0.04 -0.01 0.04 0.03 0.01 0.05 0.04 18 6 0.04 0.02 -0.00 -0.03 -0.05 -0.00 -0.03 -0.08 -0.01 19 6 -0.04 -0.02 -0.04 0.37 0.09 -0.34 -0.01 0.31 0.18 20 6 0.03 -0.02 0.02 0.01 -0.11 -0.10 -0.09 -0.13 0.04 21 6 0.01 -0.02 0.03 0.08 0.04 -0.07 0.01 0.07 0.06 22 6 0.02 0.00 0.04 -0.11 -0.01 0.16 0.03 -0.06 -0.06 23 6 -0.00 0.02 -0.01 -0.15 -0.11 0.10 -0.06 -0.21 -0.08 24 6 0.04 -0.00 0.01 -0.16 0.02 0.13 0.05 -0.07 -0.07 25 6 0.02 -0.03 0.01 0.07 0.05 -0.07 0.03 0.08 0.06 26 6 0.09 -0.06 0.12 0.00 -0.00 0.01 0.06 0.02 0.00 27 6 0.01 0.04 -0.10 0.00 0.00 -0.01 0.04 -0.00 -0.01 28 6 -0.04 0.02 -0.13 0.00 0.00 -0.00 -0.04 -0.05 -0.03 29 6 -0.07 0.07 -0.04 -0.00 0.00 -0.00 -0.02 0.02 0.04 30 6 0.04 -0.11 0.20 0.00 -0.01 0.01 -0.02 -0.02 0.05 31 6 0.08 -0.14 0.14 0.01 -0.00 0.01 -0.00 -0.05 0.01 32 1 -0.01 0.02 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.03 -0.03 -0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.01 34 1 0.31 0.27 0.02 0.03 0.06 0.03 -0.07 -0.01 -0.03 35 1 -0.12 -0.05 0.06 -0.00 -0.02 0.00 0.01 0.02 -0.12 36 1 0.02 -0.06 -0.05 -0.03 0.05 0.02 0.01 0.10 0.05 37 1 -0.00 -0.04 0.02 0.15 0.31 -0.20 0.20 0.36 0.15 38 1 0.04 -0.01 0.04 -0.16 0.26 0.16 0.26 0.17 -0.03 39 1 0.04 -0.02 0.04 -0.02 0.16 0.28 0.17 0.21 -0.10 40 1 0.00 -0.04 0.01 0.31 0.19 -0.03 0.10 0.42 0.08 41 1 0.14 0.08 -0.25 0.00 -0.00 -0.02 0.08 0.05 -0.01 42 1 -0.27 0.26 0.00 -0.02 0.01 -0.00 -0.00 0.14 0.08 43 1 -0.06 -0.09 0.42 -0.01 -0.01 0.02 -0.01 0.04 0.11 44 1 -0.02 0.11 0.04 -0.01 0.01 0.01 -0.01 0.01 0.06 45 1 -0.08 0.17 0.12 0.00 0.00 0.01 0.04 -0.05 -0.01 46 1 0.02 0.05 0.06 -0.00 -0.02 -0.03 -0.02 -0.04 -0.02 47 1 0.02 -0.07 -0.05 -0.01 -0.01 -0.03 -0.01 -0.01 0.02 48 1 0.04 0.00 0.01 -0.00 0.02 -0.01 -0.02 -0.10 -0.06 40 41 42 A A A Frequencies -- 579.9685 589.8507 617.9408 Red. masses -- 3.4551 4.7230 1.4639 Frc consts -- 0.6847 0.9682 0.3294 IR Inten -- 0.2031 3.8600 144.5868 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.02 0.10 -0.05 0.00 -0.00 0.01 0.01 2 9 -0.01 -0.01 -0.03 -0.02 0.04 -0.07 -0.01 0.00 0.01 3 9 -0.02 -0.04 -0.00 0.00 -0.02 0.06 -0.00 0.01 0.01 4 8 0.01 0.07 0.03 -0.05 0.07 0.02 -0.01 -0.04 0.02 5 7 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 6 7 0.01 0.04 0.03 0.00 0.01 0.02 -0.00 0.01 0.01 7 7 0.02 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 8 7 0.03 0.01 -0.02 -0.12 -0.04 0.05 0.00 0.00 -0.00 9 7 -0.00 -0.02 -0.01 -0.01 0.04 -0.01 -0.01 0.00 -0.01 10 6 0.03 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.03 0.04 -0.01 0.00 0.02 -0.00 0.00 0.01 12 6 0.02 -0.09 -0.07 0.03 -0.06 -0.07 0.03 -0.04 -0.04 13 6 -0.06 -0.07 -0.07 0.01 0.05 -0.16 0.02 -0.01 -0.03 14 6 -0.10 -0.00 0.05 -0.02 0.09 -0.15 -0.03 0.03 -0.02 15 6 0.01 0.05 0.03 -0.00 -0.02 -0.04 -0.01 0.02 0.02 16 6 -0.01 -0.02 0.02 0.01 0.17 -0.02 -0.02 -0.09 -0.05 17 6 0.02 0.01 -0.03 -0.09 0.01 0.11 -0.00 -0.01 -0.00 18 6 0.02 -0.00 -0.02 -0.10 -0.07 0.06 0.00 0.02 0.00 19 6 0.00 0.05 0.03 -0.04 -0.08 -0.05 -0.01 0.01 0.00 20 6 -0.02 -0.03 0.01 0.08 0.07 -0.01 0.00 -0.01 0.00 21 6 -0.01 0.01 0.01 0.05 -0.02 -0.01 0.01 -0.01 0.01 22 6 0.01 -0.00 -0.01 -0.01 -0.02 0.05 0.01 0.00 0.01 23 6 -0.01 -0.04 -0.02 0.03 0.11 0.03 -0.01 -0.01 0.00 24 6 0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 25 6 -0.00 0.01 0.02 0.03 -0.02 -0.04 0.00 -0.01 -0.00 26 6 -0.06 -0.16 -0.07 0.10 -0.01 -0.07 0.03 0.05 -0.01 27 6 0.00 -0.04 -0.03 0.11 -0.05 -0.03 0.02 -0.00 0.01 28 6 0.12 0.23 0.09 -0.01 -0.01 0.00 -0.03 -0.07 -0.02 29 6 -0.06 -0.06 -0.01 -0.08 0.01 0.10 0.02 0.02 0.02 30 6 0.01 0.02 0.05 -0.07 -0.01 0.10 -0.03 -0.00 -0.03 31 6 0.07 0.10 0.07 0.02 -0.03 0.05 -0.01 0.03 -0.01 32 1 0.04 -0.02 -0.03 0.01 -0.00 -0.02 0.00 0.00 -0.00 33 1 -0.01 0.07 0.07 -0.02 0.02 0.04 -0.01 0.01 0.01 34 1 0.11 0.27 0.14 -0.13 0.11 0.03 0.33 0.74 0.47 35 1 -0.09 0.02 0.08 -0.03 0.07 -0.18 -0.03 0.04 0.02 36 1 0.03 -0.01 -0.02 -0.17 0.23 0.11 -0.01 -0.07 -0.02 37 1 0.03 0.07 0.03 -0.07 -0.21 -0.06 0.02 0.01 0.00 38 1 0.06 0.05 -0.00 -0.13 -0.22 0.03 0.02 0.02 0.02 39 1 0.04 0.06 -0.02 -0.09 -0.22 0.06 0.02 0.02 0.01 40 1 0.01 0.08 0.02 -0.03 -0.22 -0.05 0.01 0.02 -0.00 41 1 -0.09 -0.23 -0.12 0.13 -0.04 -0.05 0.04 0.03 0.03 42 1 -0.30 -0.43 -0.18 -0.13 0.06 0.11 0.09 0.09 0.06 43 1 -0.13 -0.21 -0.02 -0.10 -0.01 0.16 -0.01 0.01 -0.06 44 1 -0.04 -0.10 0.09 -0.04 -0.04 0.18 0.01 -0.07 -0.05 45 1 0.12 -0.23 -0.10 0.18 -0.29 -0.12 0.00 -0.05 -0.04 46 1 0.06 0.15 0.10 0.00 0.02 0.06 0.02 0.09 0.12 47 1 0.06 -0.06 -0.10 0.01 -0.02 0.04 0.02 -0.01 0.05 48 1 0.11 0.11 0.05 0.01 -0.17 -0.09 0.02 -0.07 -0.00 43 44 45 A A A Frequencies -- 635.3230 648.8205 658.0759 Red. masses -- 2.8335 4.7968 5.0457 Frc consts -- 0.6738 1.1897 1.2874 IR Inten -- 24.6652 13.7351 12.2050 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.02 0.00 0.12 -0.03 -0.00 -0.10 0.02 0.04 2 9 0.00 -0.01 0.01 0.00 -0.02 0.05 -0.00 0.02 -0.03 3 9 -0.01 0.00 -0.01 -0.03 0.01 -0.03 0.02 -0.04 0.02 4 8 -0.03 -0.04 0.00 0.06 -0.07 -0.03 -0.10 -0.06 0.00 5 7 -0.00 0.01 0.00 -0.03 0.06 0.04 -0.05 0.11 0.09 6 7 0.01 -0.00 -0.01 0.01 -0.05 -0.05 0.03 -0.10 -0.07 7 7 0.00 0.01 0.00 -0.02 0.03 0.03 -0.05 0.05 0.05 8 7 0.05 -0.02 -0.01 -0.13 0.06 -0.03 0.08 -0.06 0.00 9 7 0.01 0.00 0.01 -0.03 0.02 -0.04 0.02 -0.01 0.01 10 6 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 0.01 11 6 0.01 -0.00 -0.01 0.02 -0.05 -0.06 0.03 -0.10 -0.09 12 6 -0.02 0.01 0.03 -0.02 0.07 0.09 0.00 0.09 0.06 13 6 -0.02 -0.02 0.03 0.04 -0.01 0.11 0.06 0.11 -0.04 14 6 0.03 -0.06 0.02 -0.02 0.07 -0.10 0.19 0.02 -0.02 15 6 -0.00 -0.05 -0.06 -0.01 -0.01 -0.02 0.02 -0.02 -0.01 16 6 0.10 0.21 0.09 -0.11 0.04 -0.09 0.10 -0.07 -0.02 17 6 0.04 0.06 -0.02 -0.05 -0.00 0.06 0.03 -0.01 -0.03 18 6 -0.02 -0.18 -0.08 -0.06 -0.02 -0.01 0.05 0.05 0.03 19 6 0.02 -0.03 -0.02 -0.07 0.04 0.03 -0.01 0.00 0.05 20 6 0.00 0.04 0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.02 21 6 -0.04 0.07 0.01 0.11 -0.05 0.04 0.03 -0.03 -0.02 22 6 -0.03 -0.02 -0.05 0.05 -0.04 0.10 0.01 0.00 0.03 23 6 0.04 0.05 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 24 6 0.01 -0.04 -0.00 -0.03 0.01 0.00 -0.07 0.05 -0.02 25 6 0.01 0.03 0.05 0.01 0.01 -0.05 -0.03 0.01 -0.08 26 6 -0.02 -0.00 0.03 -0.09 -0.03 0.07 0.06 -0.00 -0.09 27 6 -0.04 0.01 0.00 -0.13 -0.00 -0.00 0.07 -0.11 -0.04 28 6 0.01 0.02 0.00 0.07 0.15 0.06 0.08 0.12 0.07 29 6 0.02 -0.00 -0.03 0.05 -0.07 -0.12 -0.11 -0.06 0.06 30 6 0.03 -0.01 -0.01 0.13 0.02 -0.01 -0.08 0.12 0.04 31 6 -0.00 0.00 0.00 -0.04 -0.07 -0.03 -0.06 -0.07 -0.06 32 1 0.00 0.01 0.00 -0.02 0.01 0.02 -0.02 0.01 0.01 33 1 0.02 -0.02 -0.02 0.08 -0.15 -0.15 0.12 -0.31 -0.25 34 1 0.29 0.52 0.33 0.29 0.27 0.17 -0.06 0.22 0.15 35 1 0.02 -0.08 -0.02 0.05 0.13 -0.19 0.12 -0.05 0.02 36 1 0.17 0.37 0.12 -0.11 0.12 0.05 0.08 -0.18 -0.03 37 1 -0.09 -0.07 0.03 0.09 -0.07 0.03 0.05 0.01 -0.04 38 1 -0.10 -0.18 -0.06 0.06 -0.07 0.10 -0.00 0.06 0.03 39 1 -0.07 -0.18 -0.04 -0.02 -0.01 0.04 -0.05 0.08 -0.01 40 1 -0.07 -0.07 0.04 0.01 -0.01 -0.05 -0.01 0.04 -0.08 41 1 -0.04 0.00 -0.01 -0.18 -0.08 -0.04 0.03 -0.18 -0.06 42 1 0.01 -0.03 -0.04 -0.02 -0.25 -0.19 -0.18 -0.20 -0.00 43 1 0.03 -0.02 -0.02 0.15 0.03 -0.03 -0.06 0.15 0.05 44 1 -0.01 0.00 0.01 0.02 0.04 -0.10 -0.05 0.08 0.18 45 1 -0.02 0.07 0.05 -0.14 0.24 0.13 0.06 -0.04 0.03 46 1 -0.02 -0.11 -0.16 0.00 0.04 0.09 -0.09 -0.20 -0.11 47 1 -0.04 -0.01 -0.12 0.01 -0.01 0.09 -0.09 0.18 0.17 48 1 -0.02 0.09 -0.02 -0.02 -0.19 -0.08 -0.12 -0.09 -0.04 46 47 48 A A A Frequencies -- 660.0917 681.6984 701.1760 Red. masses -- 6.7935 3.7960 3.8735 Frc consts -- 1.7440 1.0393 1.1220 IR Inten -- 1.9552 34.4346 20.3765 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.00 0.01 0.02 -0.00 -0.02 0.01 0.00 -0.01 2 9 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 4 8 0.00 -0.02 -0.01 0.04 0.03 0.02 0.02 0.00 0.01 5 7 -0.03 0.06 0.05 -0.11 0.16 0.16 -0.06 0.09 0.08 6 7 0.02 -0.05 -0.04 0.07 -0.06 -0.07 0.09 -0.18 -0.17 7 7 -0.02 0.03 0.03 -0.02 0.14 0.10 0.10 -0.16 -0.15 8 7 -0.07 0.04 0.04 -0.00 0.02 -0.00 0.00 0.02 0.00 9 7 -0.04 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 0.00 0.01 0.05 -0.01 -0.03 -0.08 0.20 0.17 11 6 0.02 -0.05 -0.05 0.10 -0.13 -0.10 -0.01 0.07 0.05 12 6 0.00 0.04 0.03 -0.07 -0.07 -0.04 -0.03 -0.02 0.01 13 6 0.04 0.04 0.00 -0.02 -0.07 -0.03 -0.00 -0.02 -0.01 14 6 0.02 0.05 -0.05 -0.10 -0.03 0.05 -0.03 -0.01 0.02 15 6 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.00 0.01 0.01 16 6 -0.06 -0.10 -0.07 -0.03 0.03 0.04 -0.02 -0.01 0.01 17 6 -0.06 0.00 0.05 0.01 0.00 -0.01 0.00 0.01 -0.00 18 6 -0.03 0.03 0.03 -0.00 -0.03 -0.02 -0.00 -0.02 -0.01 19 6 0.13 -0.05 -0.20 -0.01 0.00 0.01 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.27 0.12 -0.02 0.01 0.00 0.00 0.01 0.01 0.00 22 6 -0.09 0.07 -0.24 0.00 -0.01 0.01 -0.00 -0.01 0.00 23 6 0.04 -0.02 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 24 6 0.26 -0.14 0.06 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 25 6 0.09 -0.08 0.30 -0.00 0.01 -0.01 0.00 0.01 -0.00 26 6 0.01 0.00 -0.02 -0.03 -0.06 -0.03 -0.01 -0.02 -0.02 27 6 0.01 -0.04 -0.01 0.04 0.05 0.02 0.02 0.00 0.00 28 6 0.04 0.07 0.04 -0.05 -0.10 -0.04 -0.01 -0.02 -0.01 29 6 -0.03 -0.04 0.00 0.03 0.05 0.03 -0.01 0.01 0.02 30 6 -0.01 0.05 0.01 -0.04 -0.04 -0.03 -0.03 0.01 -0.01 31 6 -0.03 -0.04 -0.03 0.05 0.11 0.04 0.01 0.03 -0.00 32 1 -0.01 0.00 0.00 0.11 -0.13 -0.13 -0.27 0.58 0.51 33 1 0.07 -0.16 -0.14 0.29 -0.46 -0.42 -0.05 0.20 0.14 34 1 0.00 0.02 0.01 -0.04 -0.15 -0.08 -0.01 -0.05 -0.03 35 1 0.04 0.06 -0.06 -0.08 -0.01 0.05 -0.02 0.00 0.02 36 1 -0.18 -0.11 -0.04 0.02 0.08 0.01 0.01 0.04 0.01 37 1 -0.24 0.12 0.04 0.01 -0.01 0.01 0.00 -0.00 0.00 38 1 -0.03 0.06 -0.23 -0.00 -0.02 0.01 -0.01 -0.03 0.00 39 1 0.26 -0.11 0.03 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 40 1 0.05 -0.05 0.29 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 41 1 -0.02 -0.08 -0.03 0.08 0.13 0.06 0.03 0.03 0.02 42 1 -0.06 -0.11 -0.03 0.07 0.10 0.05 0.00 0.01 0.02 43 1 0.01 0.07 0.01 -0.07 -0.11 -0.07 -0.04 -0.01 -0.03 44 1 -0.01 0.02 0.01 -0.12 -0.14 -0.04 -0.04 -0.04 -0.01 45 1 -0.02 0.02 0.02 -0.11 -0.13 -0.07 -0.07 -0.05 -0.00 46 1 -0.02 0.01 0.07 0.05 0.11 0.03 0.02 0.04 0.01 47 1 -0.00 0.04 0.12 0.05 -0.11 -0.14 0.02 -0.03 -0.04 48 1 -0.03 -0.14 -0.04 0.08 0.12 0.05 0.02 0.04 0.02 49 50 51 A A A Frequencies -- 706.7161 721.3751 732.0706 Red. masses -- 5.4842 4.8623 4.7240 Frc consts -- 1.6138 1.4908 1.4917 IR Inten -- 22.4103 15.0899 20.6328 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 -0.00 -0.05 0.01 0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.02 -0.04 -0.00 0.04 -0.03 0.03 0.04 3 9 -0.05 0.03 0.01 -0.11 0.04 0.04 -0.07 0.03 0.03 4 8 -0.05 0.01 -0.00 -0.09 0.04 0.00 0.01 0.05 0.03 5 7 -0.02 0.03 0.03 0.00 0.03 0.03 -0.05 0.02 0.04 6 7 0.02 -0.03 -0.02 0.00 -0.03 0.00 0.04 0.00 -0.02 7 7 0.01 -0.01 -0.01 -0.02 -0.02 -0.00 0.04 0.03 -0.01 8 7 -0.08 -0.24 -0.06 0.06 0.05 0.04 0.06 -0.03 0.02 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 0.02 -0.01 0.01 10 6 -0.00 0.02 0.02 -0.02 -0.00 0.01 0.03 0.02 -0.00 11 6 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.04 -0.01 0.01 12 6 0.00 -0.01 -0.03 0.07 0.02 -0.08 -0.05 -0.15 -0.12 13 6 -0.01 0.00 -0.04 0.02 0.07 -0.09 -0.00 -0.02 -0.08 14 6 0.05 0.00 -0.02 0.14 0.08 -0.08 -0.12 -0.00 -0.01 15 6 0.01 -0.03 -0.04 0.02 0.02 0.00 -0.02 0.01 0.01 16 6 0.08 0.24 0.07 0.05 -0.14 -0.09 0.05 -0.00 0.04 17 6 -0.03 -0.07 -0.00 0.01 0.05 0.03 0.01 0.02 -0.00 18 6 0.07 0.28 0.10 -0.02 -0.07 0.01 0.02 -0.00 0.03 19 6 0.02 0.02 -0.02 -0.00 -0.03 0.00 0.01 -0.02 0.01 20 6 0.05 0.09 0.01 -0.03 -0.08 -0.00 -0.00 -0.03 0.01 21 6 -0.07 -0.10 -0.03 0.02 0.06 0.00 -0.01 0.02 -0.00 22 6 0.03 0.09 -0.01 -0.03 -0.05 -0.01 -0.03 -0.01 -0.01 23 6 -0.06 -0.13 -0.01 0.04 0.09 0.01 0.01 0.04 -0.00 24 6 0.06 0.06 0.02 -0.03 -0.05 -0.01 -0.02 -0.01 -0.02 25 6 -0.03 -0.11 -0.00 0.03 0.06 -0.01 0.01 0.02 -0.02 26 6 -0.05 -0.05 0.02 -0.08 -0.12 -0.02 0.16 0.27 0.11 27 6 -0.06 0.05 0.00 -0.06 0.08 -0.01 -0.04 -0.04 -0.04 28 6 -0.03 -0.01 -0.01 -0.06 -0.02 -0.02 0.02 0.08 0.03 29 6 0.08 0.01 -0.06 0.13 0.02 -0.10 0.02 -0.08 -0.10 30 6 0.12 -0.10 0.02 0.20 -0.17 0.05 0.14 -0.02 0.04 31 6 0.03 0.02 0.06 0.06 0.05 0.12 -0.11 -0.20 -0.04 32 1 -0.02 0.07 0.05 -0.02 0.03 0.01 0.03 0.02 0.01 33 1 0.01 -0.02 -0.01 -0.03 -0.06 -0.02 0.09 -0.03 -0.04 34 1 0.08 0.27 0.14 -0.22 -0.03 -0.05 -0.11 -0.11 -0.07 35 1 0.05 -0.03 -0.08 0.10 0.04 -0.03 -0.15 -0.01 0.09 36 1 -0.11 -0.32 -0.10 -0.03 -0.23 -0.06 -0.01 -0.15 -0.05 37 1 -0.02 0.00 -0.03 0.03 0.09 -0.01 -0.00 0.07 -0.03 38 1 0.14 0.34 0.01 -0.09 -0.15 -0.02 -0.04 -0.03 -0.01 39 1 0.20 0.31 0.06 -0.09 -0.17 -0.03 -0.03 -0.04 -0.02 40 1 0.01 -0.03 0.01 0.03 0.08 -0.00 0.01 0.05 -0.02 41 1 -0.02 0.10 0.00 0.02 0.21 0.01 -0.18 -0.32 -0.19 42 1 0.05 0.01 -0.07 0.06 -0.01 -0.11 0.11 0.07 -0.03 43 1 0.08 -0.15 0.01 0.13 -0.28 0.02 0.28 0.21 0.14 44 1 -0.03 -0.02 0.06 -0.00 0.03 0.16 -0.08 -0.20 -0.13 45 1 0.05 -0.09 -0.05 0.19 -0.23 -0.14 -0.09 -0.21 -0.14 46 1 -0.02 -0.10 -0.12 -0.07 -0.10 0.04 0.06 0.16 0.12 47 1 -0.04 0.04 -0.03 -0.05 0.19 0.24 0.07 -0.15 -0.11 48 1 -0.04 0.03 -0.02 -0.08 -0.21 -0.07 0.10 0.02 0.02 52 53 54 A A A Frequencies -- 741.1149 775.6326 780.2712 Red. masses -- 2.0733 2.1250 4.7346 Frc consts -- 0.6709 0.7532 1.6984 IR Inten -- 6.9668 48.3723 28.6860 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 0.00 -0.00 0.01 0.00 0.01 -0.04 2 9 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.12 0.04 0.06 3 9 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.07 0.01 0.05 4 8 -0.02 0.01 0.00 0.00 -0.00 0.00 0.06 -0.01 0.00 5 7 -0.00 0.01 0.01 0.01 0.01 0.00 0.07 0.08 0.02 6 7 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.05 -0.06 0.02 7 7 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.10 -0.05 0.01 8 7 0.04 0.07 0.03 0.01 -0.03 -0.02 -0.00 -0.01 0.01 9 7 -0.00 -0.01 0.00 -0.01 0.02 -0.01 0.03 -0.02 0.03 10 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.08 -0.05 0.02 11 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.07 -0.00 -0.05 12 6 0.02 -0.01 -0.03 0.02 0.01 0.00 0.25 0.17 0.02 13 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.04 0.04 0.02 14 6 0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.19 -0.03 0.05 15 6 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.04 -0.08 -0.05 16 6 0.01 -0.08 -0.03 0.02 0.01 0.00 -0.03 0.02 0.06 17 6 -0.02 -0.08 -0.03 -0.06 -0.14 -0.06 0.04 0.01 0.01 18 6 -0.02 -0.07 -0.02 0.02 0.15 0.03 0.03 -0.03 0.02 19 6 0.02 0.04 0.00 -0.03 -0.02 -0.02 0.02 -0.01 0.02 20 6 0.06 0.12 0.01 -0.07 -0.10 -0.03 0.04 -0.01 0.03 21 6 -0.02 -0.05 -0.01 0.04 0.02 -0.02 -0.06 0.02 0.03 22 6 0.03 0.07 0.00 -0.01 -0.06 -0.03 -0.04 0.02 0.02 23 6 -0.07 -0.13 -0.01 0.06 0.10 0.02 -0.02 0.00 -0.02 24 6 0.03 0.07 0.01 -0.03 -0.06 0.02 0.01 0.01 -0.05 25 6 -0.03 -0.06 -0.01 0.01 0.02 0.04 0.01 -0.00 -0.06 26 6 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.09 -0.05 -0.05 27 6 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.15 -0.07 -0.03 28 6 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 29 6 0.02 -0.01 -0.02 0.00 0.00 -0.01 0.04 0.02 -0.08 30 6 0.04 -0.02 0.01 0.00 0.00 -0.00 0.03 0.01 -0.06 31 6 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.00 32 1 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 0.01 0.01 33 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.14 -0.11 -0.05 34 1 -0.07 -0.06 -0.04 0.01 0.00 0.00 0.03 -0.05 -0.02 35 1 -0.00 0.01 0.03 -0.02 -0.00 0.02 -0.20 -0.03 0.08 36 1 0.18 0.79 0.27 0.18 0.77 0.27 -0.01 -0.11 -0.04 37 1 -0.11 -0.23 -0.02 0.18 0.23 0.04 -0.08 0.04 -0.03 38 1 0.04 0.12 0.00 -0.01 0.00 -0.03 -0.01 0.01 0.03 39 1 0.06 0.14 0.02 0.00 0.02 0.02 0.02 -0.01 -0.02 40 1 -0.10 -0.19 -0.03 0.18 0.26 0.07 -0.07 0.01 -0.08 41 1 -0.00 -0.01 -0.02 0.02 -0.00 -0.01 0.25 -0.04 -0.14 42 1 0.02 0.00 -0.02 0.01 -0.01 -0.01 0.11 -0.06 -0.09 43 1 0.04 -0.02 0.01 0.00 -0.00 -0.01 0.05 -0.01 -0.12 44 1 0.00 -0.01 0.02 0.02 0.02 0.01 0.26 0.21 0.07 45 1 0.04 -0.06 -0.04 0.03 0.02 0.00 0.29 0.19 0.03 46 1 -0.01 0.01 0.04 0.01 0.02 0.02 0.07 0.11 0.04 47 1 0.00 0.03 0.05 0.01 -0.02 -0.01 0.07 -0.30 -0.26 48 1 -0.00 -0.05 -0.01 0.01 -0.00 0.00 0.11 0.02 -0.01 55 56 57 A A A Frequencies -- 786.0437 789.0384 806.5458 Red. masses -- 5.8237 5.3376 3.2010 Frc consts -- 2.1200 1.9579 1.2269 IR Inten -- 19.9751 7.9529 6.5989 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 0.03 0.01 -0.01 0.02 -0.06 0.00 0.03 2 9 -0.16 0.05 0.09 0.11 -0.03 -0.06 0.01 -0.01 -0.00 3 9 -0.08 0.02 0.07 0.04 -0.01 -0.04 0.02 -0.00 -0.01 4 8 -0.02 -0.01 -0.01 -0.01 0.02 0.03 0.08 -0.03 0.02 5 7 -0.02 -0.06 -0.03 0.04 0.10 0.05 -0.00 -0.02 -0.01 6 7 0.01 0.03 -0.00 -0.02 -0.06 0.01 -0.00 0.01 -0.01 7 7 0.04 0.02 -0.00 -0.08 -0.04 0.01 0.01 0.01 0.00 8 7 0.04 0.01 -0.04 0.06 0.00 -0.03 0.16 -0.06 0.03 9 7 -0.09 0.05 -0.08 -0.08 0.04 -0.07 -0.01 0.00 -0.01 10 6 0.03 0.02 -0.01 -0.06 -0.04 0.02 0.00 0.00 -0.00 11 6 0.03 0.00 0.02 -0.06 -0.00 -0.04 0.01 0.00 -0.00 12 6 -0.14 0.01 0.08 0.27 0.04 -0.13 -0.04 0.01 0.07 13 6 -0.01 -0.02 0.01 0.02 0.04 -0.03 0.01 -0.02 0.03 14 6 0.04 -0.05 0.06 -0.06 -0.04 0.07 -0.15 0.12 -0.16 15 6 0.01 0.02 0.04 -0.01 -0.05 -0.01 -0.04 -0.02 -0.07 16 6 0.02 -0.01 0.00 0.02 -0.01 0.03 0.19 0.00 -0.03 17 6 -0.05 0.07 -0.00 -0.04 0.06 -0.01 -0.06 0.02 0.03 18 6 -0.08 0.01 -0.09 -0.06 0.00 -0.07 -0.04 0.01 0.05 19 6 -0.07 0.05 -0.06 -0.06 0.04 -0.05 -0.00 0.01 -0.01 20 6 -0.08 0.08 -0.08 -0.07 0.07 -0.07 -0.00 0.02 -0.01 21 6 0.16 -0.07 -0.09 0.14 -0.06 -0.09 0.02 -0.01 -0.03 22 6 0.13 -0.04 -0.07 0.11 -0.03 -0.07 0.01 0.01 -0.03 23 6 0.04 -0.06 0.04 0.03 -0.05 0.04 -0.00 -0.02 0.01 24 6 -0.04 0.02 0.15 -0.04 0.02 0.13 -0.00 0.01 0.02 25 6 -0.05 0.00 0.19 -0.05 0.00 0.16 0.00 0.00 0.01 26 6 0.13 -0.06 -0.07 -0.06 0.09 0.05 -0.04 -0.05 -0.00 27 6 0.21 -0.10 -0.04 -0.14 0.07 0.02 -0.02 0.00 0.01 28 6 -0.03 0.02 -0.00 0.02 -0.01 0.00 -0.00 -0.01 0.00 29 6 0.05 0.02 -0.10 -0.03 -0.03 0.06 0.00 0.02 0.02 30 6 0.04 0.01 -0.07 -0.01 -0.02 0.06 -0.02 0.03 -0.01 31 6 -0.01 0.01 -0.00 -0.01 -0.03 0.00 0.01 0.02 -0.01 32 1 0.03 -0.01 -0.00 -0.06 0.02 0.00 0.00 -0.01 0.01 33 1 0.03 0.08 0.05 -0.08 -0.16 -0.09 0.01 0.04 0.02 34 1 0.04 -0.04 -0.02 -0.09 -0.01 -0.00 0.08 -0.21 -0.07 35 1 0.03 -0.07 0.04 -0.12 -0.11 0.10 -0.11 0.25 0.06 36 1 -0.07 -0.26 -0.08 -0.05 -0.23 -0.07 -0.06 -0.09 0.01 37 1 0.17 -0.22 0.08 0.15 -0.20 0.06 0.00 -0.06 -0.03 38 1 0.02 -0.03 -0.09 0.01 -0.03 -0.09 -0.03 0.00 -0.04 39 1 -0.09 0.02 0.05 -0.09 0.02 0.04 -0.03 -0.02 0.01 40 1 0.11 -0.18 0.21 0.09 -0.16 0.18 0.01 -0.09 0.02 41 1 0.34 -0.06 -0.20 -0.28 -0.04 0.10 0.02 0.11 0.07 42 1 0.15 -0.04 -0.11 -0.07 0.08 0.10 -0.05 -0.11 -0.04 43 1 0.07 0.01 -0.13 0.01 0.04 0.13 -0.09 -0.09 -0.06 44 1 -0.13 0.02 0.07 0.23 0.03 -0.02 0.00 0.02 -0.05 45 1 -0.11 0.02 0.09 0.29 -0.04 -0.15 -0.11 0.13 0.10 46 1 -0.01 -0.05 -0.09 0.01 -0.03 -0.06 0.07 0.29 0.38 47 1 -0.02 0.06 -0.02 0.00 -0.10 -0.13 0.13 -0.23 0.01 48 1 -0.03 0.17 0.08 0.02 0.09 0.03 0.17 -0.43 -0.19 58 59 60 A A A Frequencies -- 830.0976 852.1013 857.1376 Red. masses -- 1.4825 1.3676 1.4342 Frc consts -- 0.6019 0.5851 0.6208 IR Inten -- 46.8822 11.5577 17.0415 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.03 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.03 0.03 8 7 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.13 -0.11 12 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 13 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 14 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 15 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.01 0.00 0.00 0.01 -0.01 0.03 0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 0.03 0.06 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.04 -0.10 -0.01 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 -0.04 -0.09 -0.02 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 0.02 0.03 0.01 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.04 0.01 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 0.01 0.03 0.01 -0.00 -0.00 0.00 26 6 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 27 6 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 28 6 0.04 0.06 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.05 -0.08 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.01 30 6 -0.05 -0.09 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.01 31 6 0.04 0.08 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.07 0.06 33 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.32 0.70 0.60 34 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 35 1 0.01 0.02 -0.01 0.00 0.01 -0.00 -0.01 -0.01 0.01 36 1 -0.01 -0.00 0.00 0.05 -0.01 0.06 0.01 -0.00 0.00 37 1 -0.00 -0.00 -0.00 0.31 0.57 0.05 0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 0.28 0.56 0.04 -0.00 -0.00 -0.00 39 1 0.00 -0.00 0.00 -0.13 -0.23 -0.03 0.00 0.01 0.00 40 1 -0.00 -0.00 -0.00 -0.11 -0.24 -0.01 0.00 0.01 0.00 41 1 -0.04 -0.09 -0.04 -0.00 0.00 0.00 -0.01 -0.00 -0.00 42 1 0.31 0.55 0.24 0.00 0.00 0.00 -0.01 -0.01 0.00 43 1 0.31 0.57 0.25 0.00 0.00 0.00 0.00 -0.01 -0.00 44 1 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.01 -0.00 0.01 45 1 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 46 1 0.00 0.02 0.03 0.00 0.00 0.01 0.00 0.01 -0.00 47 1 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.02 48 1 0.01 -0.04 -0.02 0.00 -0.01 -0.01 0.01 0.01 0.01 61 62 63 A A A Frequencies -- 868.8830 880.8638 895.7914 Red. masses -- 1.6948 4.0702 1.3778 Frc consts -- 0.7539 1.8607 0.6514 IR Inten -- 32.8244 19.0630 27.8875 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.03 -0.03 0.05 -0.12 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 4 8 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 6 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.01 0.02 -0.07 -0.01 0.04 -0.00 0.00 -0.00 9 7 -0.00 0.01 -0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 12 6 -0.01 0.00 0.01 -0.03 0.01 0.01 -0.00 -0.02 -0.01 13 6 0.00 0.00 -0.00 0.02 0.01 -0.01 0.02 0.03 -0.00 14 6 -0.00 0.01 -0.01 -0.00 0.03 -0.03 -0.01 -0.01 0.01 15 6 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 0.00 16 6 -0.01 -0.01 0.01 -0.07 0.00 0.04 -0.01 -0.00 0.01 17 6 0.04 -0.01 0.07 0.18 -0.15 0.24 -0.01 0.01 -0.02 18 6 -0.00 -0.07 -0.01 0.11 -0.01 0.09 -0.00 0.00 -0.00 19 6 -0.02 -0.03 -0.00 0.00 0.03 -0.01 -0.00 -0.00 0.00 20 6 0.05 0.10 0.01 -0.01 -0.09 0.01 -0.00 0.00 -0.00 21 6 -0.00 -0.03 -0.02 0.06 0.02 -0.06 -0.00 -0.00 0.00 22 6 0.00 -0.01 -0.03 0.04 0.04 -0.12 -0.00 -0.00 0.00 23 6 0.04 0.07 0.01 -0.00 -0.06 0.01 0.00 0.00 -0.00 24 6 -0.07 -0.08 0.00 -0.08 0.09 0.06 0.00 -0.00 -0.00 25 6 -0.06 -0.08 0.01 -0.05 0.06 0.08 0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.03 0.00 27 6 -0.00 0.00 -0.00 -0.02 -0.01 -0.02 -0.07 -0.12 -0.06 28 6 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.06 0.02 29 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.02 -0.04 -0.01 30 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.01 31 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.01 32 1 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.00 33 1 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 34 1 -0.01 0.00 0.00 -0.01 0.05 0.02 -0.02 -0.00 -0.00 35 1 0.00 0.02 -0.00 0.03 0.06 -0.06 -0.03 -0.03 0.02 36 1 0.07 -0.11 0.07 0.43 -0.14 0.39 -0.02 0.01 -0.03 37 1 0.07 0.08 0.01 -0.03 -0.22 -0.01 0.00 0.01 -0.00 38 1 0.04 0.11 -0.02 -0.19 -0.20 -0.17 0.01 0.01 0.01 39 1 0.28 0.65 0.05 -0.29 -0.21 -0.07 0.01 0.00 0.00 40 1 0.26 0.55 0.07 -0.16 -0.20 0.07 0.00 0.00 -0.00 41 1 0.00 0.02 0.01 0.04 0.11 0.04 0.41 0.77 0.32 42 1 0.00 0.00 0.00 0.00 0.02 0.02 0.11 0.20 0.10 43 1 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.06 -0.14 -0.06 44 1 -0.00 0.00 0.00 -0.03 0.01 0.02 0.00 -0.03 -0.04 45 1 -0.01 0.00 0.00 -0.02 -0.01 0.01 -0.03 -0.01 -0.01 46 1 0.00 0.02 0.02 0.00 0.02 0.04 0.00 -0.00 -0.02 47 1 0.01 -0.01 0.00 0.01 -0.02 0.02 -0.00 -0.02 -0.03 48 1 0.01 -0.03 -0.02 0.01 -0.09 -0.05 0.00 0.03 0.02 64 65 66 A A A Frequencies -- 899.9790 907.4787 934.5561 Red. masses -- 1.4251 4.2336 4.9989 Frc consts -- 0.6801 2.0542 2.5724 IR Inten -- 4.7604 18.2074 4.5972 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.04 2 9 -0.01 0.00 0.00 0.06 -0.02 -0.04 0.01 0.00 -0.00 3 9 0.01 -0.00 -0.00 -0.08 0.02 0.05 -0.01 0.00 0.01 4 8 -0.01 0.01 -0.00 0.12 -0.12 0.03 0.00 -0.01 0.02 5 7 -0.00 0.01 0.01 0.01 -0.05 -0.03 0.00 0.00 -0.00 6 7 -0.01 0.02 0.02 0.01 0.01 0.02 0.00 -0.00 0.00 7 7 -0.01 0.03 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.17 0.03 -0.20 9 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 0.06 -0.13 -0.11 0.03 -0.03 -0.04 0.00 -0.00 0.00 11 6 -0.00 0.01 0.01 -0.00 0.00 0.04 -0.00 0.00 -0.00 12 6 0.01 -0.02 -0.00 -0.16 0.17 0.07 -0.00 0.02 -0.00 13 6 -0.01 -0.01 0.02 0.07 0.05 -0.15 -0.00 -0.01 -0.01 14 6 0.01 0.00 -0.01 -0.04 -0.04 0.04 -0.00 -0.05 0.02 15 6 0.00 0.00 -0.00 -0.04 -0.01 0.03 0.01 0.01 0.07 16 6 0.00 0.00 -0.00 -0.03 -0.01 0.02 0.06 -0.00 -0.05 17 6 0.00 -0.00 0.01 -0.00 0.02 -0.05 -0.13 -0.09 0.35 18 6 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.14 0.09 -0.13 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.07 0.03 -0.06 21 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.01 0.07 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 0.14 23 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.05 -0.06 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.05 26 6 0.00 -0.01 0.01 -0.01 0.06 -0.16 0.00 0.01 -0.01 27 6 0.01 -0.01 0.01 -0.05 0.10 -0.13 -0.00 0.01 -0.02 28 6 -0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 0.00 -0.00 29 6 -0.00 0.01 -0.01 0.03 -0.08 0.16 -0.00 -0.02 0.01 30 6 -0.01 0.01 -0.01 0.07 -0.08 0.08 0.01 0.00 0.01 31 6 0.00 -0.00 -0.00 -0.05 0.03 0.01 -0.01 0.00 -0.00 32 1 -0.33 0.69 0.60 -0.09 0.22 0.17 0.00 0.01 -0.00 33 1 0.04 -0.07 -0.06 0.04 -0.10 -0.04 -0.00 -0.00 -0.00 34 1 0.01 -0.01 -0.01 -0.09 0.06 0.10 -0.00 -0.04 -0.00 35 1 0.01 0.00 -0.01 -0.06 -0.04 0.10 -0.05 -0.14 -0.06 36 1 0.01 -0.00 0.01 -0.04 0.04 -0.07 0.20 -0.19 0.54 37 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.03 0.01 0.11 38 1 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.01 -0.15 0.15 39 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.15 -0.10 0.03 40 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.03 -0.06 41 1 0.02 0.00 0.01 -0.15 0.02 -0.09 0.00 0.02 -0.01 42 1 0.01 0.01 -0.01 -0.08 -0.07 0.15 0.02 0.04 0.04 43 1 -0.02 0.00 0.01 0.21 -0.03 -0.09 -0.00 -0.05 -0.04 44 1 0.02 -0.03 -0.04 -0.20 0.27 0.41 -0.01 0.02 0.04 45 1 -0.02 0.01 0.00 0.11 -0.09 0.03 0.04 0.00 0.00 46 1 -0.01 -0.01 0.00 0.07 0.13 0.00 -0.00 -0.07 -0.15 47 1 -0.01 0.02 0.02 0.05 -0.20 -0.22 -0.05 0.06 -0.07 48 1 -0.01 -0.02 -0.01 0.09 0.19 0.09 -0.04 0.28 0.14 67 68 69 A A A Frequencies -- 944.9647 964.0980 978.7971 Red. masses -- 1.3044 2.5514 6.8116 Frc consts -- 0.6863 1.3973 3.8449 IR Inten -- 1.6505 24.0489 9.8192 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.01 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 0.06 -0.01 -0.05 -0.01 0.00 0.00 4 8 -0.01 0.01 -0.00 0.07 -0.07 -0.00 -0.02 0.01 -0.00 5 7 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.08 0.11 6 7 -0.00 0.00 -0.01 0.04 -0.04 0.07 -0.16 -0.16 0.10 7 7 0.00 0.00 0.00 0.00 0.02 -0.02 0.23 0.33 -0.25 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.30 -0.02 -0.14 11 6 0.00 0.00 -0.00 0.01 -0.02 0.03 0.18 -0.03 0.13 12 6 0.01 -0.02 0.01 -0.10 0.14 -0.13 0.06 -0.03 0.03 13 6 0.01 0.02 0.01 -0.02 0.01 -0.04 0.02 0.03 0.02 14 6 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.02 15 6 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.03 -0.02 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 23 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.01 0.02 -0.00 0.00 0.01 0.10 -0.01 -0.01 -0.01 27 6 -0.02 -0.04 -0.03 -0.01 -0.07 0.12 0.01 0.01 -0.01 28 6 0.00 0.00 -0.00 -0.03 0.00 0.04 0.00 0.00 -0.00 29 6 0.05 0.08 0.05 -0.01 0.08 -0.12 -0.00 -0.01 0.01 30 6 -0.04 -0.09 -0.03 -0.04 0.01 -0.02 0.00 0.00 0.00 31 6 0.01 0.02 0.01 0.02 -0.02 0.01 -0.00 0.00 -0.00 32 1 -0.00 -0.01 0.00 0.01 0.08 -0.05 -0.40 -0.25 0.03 33 1 0.01 0.01 -0.00 -0.04 -0.07 0.05 -0.23 -0.36 0.30 34 1 -0.02 0.00 -0.00 0.05 -0.02 0.02 -0.00 0.03 0.01 35 1 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.02 0.04 36 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 37 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 39 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 0.11 0.21 0.08 0.01 0.04 0.24 -0.01 -0.03 -0.04 42 1 -0.30 -0.54 -0.23 -0.02 -0.04 -0.17 0.01 0.01 0.02 43 1 0.32 0.55 0.23 -0.12 0.09 0.23 0.01 -0.02 -0.03 44 1 0.03 -0.03 -0.07 -0.31 0.14 0.50 0.12 0.00 -0.05 45 1 -0.05 0.02 0.01 0.41 -0.32 -0.20 -0.05 -0.00 0.02 46 1 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.00 -0.02 -0.01 47 1 -0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.02 48 1 -0.00 0.02 0.01 0.01 0.02 0.01 0.00 -0.04 -0.03 70 71 72 A A A Frequencies -- 980.6119 995.5221 1004.3359 Red. masses -- 1.3297 1.3356 2.8698 Frc consts -- 0.7533 0.7799 1.7055 IR Inten -- 0.0302 0.6087 3.3436 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 4 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 0.01 -0.02 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 -0.02 6 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.03 7 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.02 8 7 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.01 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.03 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 -0.04 13 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.13 0.13 0.04 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 0.12 0.17 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.15 -0.13 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.02 0.07 17 6 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 18 6 0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.02 0.03 -0.06 19 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 20 6 -0.01 -0.02 -0.00 0.01 0.02 0.00 -0.03 0.02 -0.03 21 6 0.05 0.10 0.01 0.01 0.02 -0.00 0.00 0.00 0.00 22 6 -0.06 -0.10 -0.01 -0.01 -0.02 0.00 -0.01 -0.00 0.05 23 6 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 24 6 -0.00 -0.01 -0.00 0.05 0.10 0.01 0.04 -0.02 -0.02 25 6 0.00 0.01 -0.00 -0.06 -0.11 -0.01 0.00 0.01 0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.01 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.03 28 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 30 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 31 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 0.02 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.01 0.01 34 1 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.10 0.06 0.00 35 1 -0.00 -0.01 -0.01 0.00 0.01 0.02 0.18 0.37 0.40 36 1 -0.01 -0.02 0.01 -0.01 -0.01 -0.00 0.08 -0.01 0.05 37 1 -0.30 -0.59 -0.03 -0.03 -0.07 -0.01 -0.00 -0.02 0.01 38 1 0.31 0.64 0.06 0.03 0.06 0.01 0.00 0.00 0.06 39 1 0.04 0.08 0.01 -0.29 -0.59 -0.07 0.06 0.02 -0.02 40 1 -0.04 -0.07 -0.01 0.31 0.65 0.06 -0.02 -0.05 -0.00 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.09 0.01 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.03 -0.01 43 1 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.04 -0.02 0.03 44 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.11 -0.13 -0.04 45 1 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.04 -0.16 -0.07 46 1 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.06 0.09 0.10 47 1 -0.00 0.01 -0.00 0.00 -0.02 -0.01 0.11 -0.42 -0.20 48 1 -0.00 0.01 0.01 0.01 -0.01 -0.00 0.17 -0.29 -0.17 73 74 75 A A A Frequencies -- 1028.8787 1038.2386 1039.8506 Red. masses -- 2.4972 2.8704 2.0977 Frc consts -- 1.5575 1.8230 1.3364 IR Inten -- 11.6771 3.6889 14.4947 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 0.03 -0.01 -0.02 0.01 -0.00 -0.01 -0.01 0.00 0.01 4 8 0.03 -0.03 0.01 -0.01 0.01 0.00 0.06 -0.05 0.01 5 7 -0.00 -0.04 0.02 0.01 0.00 0.01 -0.02 -0.01 -0.01 6 7 -0.05 0.07 -0.10 -0.01 0.01 -0.02 0.00 0.02 -0.01 7 7 0.02 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.01 8 7 0.00 -0.00 -0.00 -0.04 -0.00 0.04 0.04 -0.01 0.01 9 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 10 6 0.02 0.01 -0.00 -0.01 -0.00 0.00 0.02 0.01 -0.00 11 6 0.00 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.02 0.03 12 6 0.02 -0.04 0.09 0.02 0.01 0.05 -0.02 -0.03 -0.06 13 6 0.09 0.15 -0.09 -0.01 -0.05 -0.06 0.01 0.16 0.09 14 6 -0.05 -0.01 -0.02 0.03 -0.04 -0.03 -0.12 0.06 0.01 15 6 -0.01 -0.02 0.07 -0.03 0.02 0.02 0.09 -0.01 -0.03 16 6 0.02 -0.01 -0.03 0.02 0.00 -0.02 -0.03 -0.01 0.05 17 6 -0.00 0.00 -0.00 0.04 -0.01 -0.01 -0.00 0.01 -0.01 18 6 0.00 -0.01 0.02 0.01 -0.00 0.00 0.01 -0.00 0.01 19 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 20 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.12 -0.05 -0.13 0.04 -0.02 -0.04 22 6 0.01 -0.00 -0.04 -0.09 0.03 0.16 -0.03 0.01 0.04 23 6 0.00 -0.00 0.00 -0.03 0.02 -0.03 -0.01 0.00 -0.01 24 6 -0.03 0.01 0.02 0.12 -0.05 -0.13 0.03 -0.01 -0.04 25 6 0.01 -0.00 -0.02 -0.09 0.03 0.16 -0.03 0.01 0.05 26 6 -0.04 -0.01 -0.06 -0.00 0.02 -0.01 -0.01 -0.04 0.00 27 6 0.02 -0.04 0.11 0.00 -0.02 0.03 0.01 0.02 -0.03 28 6 -0.02 -0.00 0.03 -0.00 -0.00 0.01 0.00 0.00 -0.01 29 6 -0.02 0.06 -0.12 -0.01 0.02 -0.04 0.00 -0.02 0.03 30 6 0.02 -0.02 0.04 0.01 -0.01 0.01 0.00 0.01 -0.01 31 6 -0.00 0.00 0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 -0.04 -0.12 0.11 -0.02 -0.03 0.02 0.01 -0.00 0.01 33 1 0.01 -0.03 0.03 -0.01 -0.00 -0.01 0.00 -0.01 0.03 34 1 -0.19 0.09 0.04 -0.05 0.02 0.00 0.09 -0.05 0.01 35 1 -0.20 -0.23 -0.09 0.08 0.05 0.04 -0.35 -0.33 -0.18 36 1 -0.05 0.02 -0.02 0.09 -0.02 0.01 -0.04 0.02 -0.03 37 1 0.00 0.01 0.04 0.02 0.01 -0.42 0.01 0.01 -0.14 38 1 0.04 -0.02 -0.03 -0.35 0.17 0.13 -0.11 0.05 0.03 39 1 -0.01 0.01 0.05 0.05 0.04 -0.40 0.00 0.01 -0.12 40 1 0.03 -0.03 -0.02 -0.39 0.15 0.12 -0.11 0.06 0.04 41 1 -0.19 -0.15 0.34 -0.04 -0.00 0.13 0.02 -0.04 -0.14 42 1 -0.08 0.13 -0.11 -0.04 0.03 -0.04 0.02 -0.01 0.04 43 1 -0.16 -0.07 0.29 -0.04 -0.01 0.10 0.04 -0.00 -0.10 44 1 0.16 0.02 -0.19 0.10 0.08 -0.02 -0.11 -0.13 -0.02 45 1 -0.29 0.02 0.06 -0.06 0.08 0.06 0.02 -0.13 -0.09 46 1 0.03 -0.05 -0.18 0.04 0.13 0.07 -0.13 -0.37 -0.18 47 1 -0.04 -0.04 -0.20 0.04 -0.09 -0.05 -0.13 0.36 0.23 48 1 -0.02 0.32 0.17 0.07 0.05 0.04 -0.24 -0.11 -0.07 76 77 78 A A A Frequencies -- 1059.7038 1073.9608 1096.8661 Red. masses -- 3.5028 2.2275 2.2609 Frc consts -- 2.3176 1.5137 1.6026 IR Inten -- 78.6793 34.4590 58.5001 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 3 9 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.01 -0.06 0.03 -0.02 0.01 -0.01 -0.00 5 7 0.02 0.02 -0.06 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 6 7 0.11 -0.16 0.25 -0.01 0.03 -0.04 -0.00 0.01 -0.01 7 7 -0.03 0.01 -0.03 0.01 -0.00 0.01 0.00 0.00 0.00 8 7 -0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.14 -0.00 0.12 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.06 -0.03 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 11 6 0.00 0.16 -0.17 0.00 -0.05 0.06 0.00 -0.01 0.01 12 6 -0.06 -0.07 0.04 -0.00 0.02 -0.06 0.00 -0.02 -0.02 13 6 0.09 0.11 0.02 0.10 0.02 0.07 0.01 0.08 0.04 14 6 -0.02 0.02 -0.02 -0.00 0.01 -0.05 -0.01 -0.06 -0.03 15 6 -0.02 -0.04 0.05 -0.05 -0.05 0.09 -0.02 0.03 0.02 16 6 0.02 -0.00 -0.04 0.05 0.00 -0.11 0.12 0.01 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.07 0.01 -0.07 18 6 0.01 -0.01 0.02 0.02 -0.02 0.06 -0.05 0.03 -0.05 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.04 -0.02 0.04 -0.08 0.05 -0.06 21 6 0.01 -0.00 -0.01 0.02 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.01 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.01 0.03 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.01 0.00 0.01 -0.01 0.00 0.03 0.01 -0.00 -0.04 26 6 -0.02 -0.03 -0.02 0.01 -0.07 0.09 -0.00 -0.03 0.03 27 6 0.01 0.01 0.01 -0.05 0.05 -0.04 -0.01 0.02 -0.01 28 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 -0.01 0.02 -0.04 0.06 0.01 -0.01 0.02 30 6 0.00 -0.00 0.01 -0.04 0.05 -0.05 -0.01 0.01 -0.01 31 6 0.00 0.00 0.00 0.04 -0.02 0.00 0.01 -0.00 0.01 32 1 0.09 0.30 -0.30 -0.01 -0.04 0.06 -0.00 -0.01 0.01 33 1 0.22 0.34 -0.28 -0.07 -0.11 0.09 -0.01 -0.01 0.01 34 1 -0.07 0.03 -0.00 0.02 -0.01 -0.02 0.04 -0.05 -0.02 35 1 -0.08 -0.08 -0.05 0.06 0.05 -0.15 -0.19 -0.20 0.20 36 1 -0.05 0.02 -0.02 -0.18 0.07 -0.07 0.70 -0.26 0.23 37 1 0.00 0.01 -0.05 -0.00 0.02 -0.12 0.04 -0.07 0.23 38 1 -0.03 0.02 -0.01 -0.06 0.03 -0.03 0.03 -0.01 0.04 39 1 -0.01 0.01 -0.03 -0.04 0.03 -0.06 0.09 -0.06 0.11 40 1 -0.05 0.02 0.01 -0.09 0.05 0.02 0.09 -0.04 -0.04 41 1 -0.06 -0.06 0.04 0.09 0.04 -0.30 0.05 -0.00 -0.14 42 1 -0.00 0.03 -0.01 0.25 -0.15 0.05 0.09 -0.05 0.01 43 1 -0.03 -0.02 0.03 0.00 0.05 -0.13 0.00 0.01 -0.04 44 1 -0.15 -0.27 -0.18 -0.11 -0.08 0.04 -0.03 -0.06 -0.03 45 1 -0.19 -0.00 0.04 0.16 -0.08 -0.07 0.00 -0.05 -0.03 46 1 0.05 0.01 -0.12 0.10 0.08 -0.17 0.01 0.10 0.09 47 1 -0.01 -0.12 -0.21 0.00 -0.23 -0.36 0.02 -0.02 0.01 48 1 0.02 0.25 0.13 0.07 0.44 0.24 0.04 0.01 0.02 79 80 81 A A A Frequencies -- 1124.8117 1131.7260 1151.1961 Red. masses -- 1.7284 2.3290 1.9091 Frc consts -- 1.2884 1.7575 1.4907 IR Inten -- 27.2190 14.1007 15.9931 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 3 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.05 0.03 -0.02 5 7 0.01 -0.01 0.01 0.00 -0.00 0.02 -0.01 0.01 -0.03 6 7 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 8 7 0.04 -0.01 0.00 0.01 -0.02 0.07 0.07 -0.03 0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 11 6 -0.00 0.02 -0.02 0.00 0.02 -0.02 -0.00 -0.02 0.03 12 6 -0.01 0.01 0.05 0.00 0.01 0.03 -0.01 0.03 -0.00 13 6 0.07 -0.00 -0.09 -0.08 -0.11 -0.06 0.12 -0.03 0.02 14 6 -0.02 -0.06 -0.01 -0.03 0.23 0.02 -0.03 -0.05 -0.08 15 6 0.01 0.05 -0.02 0.06 -0.13 0.02 -0.01 0.04 0.02 16 6 -0.06 -0.00 0.08 -0.01 -0.05 0.01 -0.08 -0.01 0.10 17 6 -0.01 0.00 -0.01 0.02 0.01 -0.05 -0.01 0.02 -0.04 18 6 -0.00 0.00 -0.02 -0.03 0.01 -0.00 -0.02 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 20 6 -0.01 0.01 -0.01 -0.04 0.02 -0.01 -0.04 0.02 0.02 21 6 -0.00 0.00 0.00 0.01 -0.00 0.00 0.05 -0.02 0.00 22 6 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.04 23 6 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.03 24 6 0.01 -0.00 -0.00 0.03 -0.02 0.00 0.06 -0.03 0.01 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.01 -0.06 26 6 0.03 -0.03 0.03 0.02 0.02 0.01 0.00 -0.01 -0.01 27 6 -0.07 0.05 -0.03 -0.02 0.01 -0.01 0.00 -0.01 0.02 28 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.00 29 6 0.05 -0.03 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 30 6 -0.07 0.04 -0.01 -0.01 0.01 0.00 0.02 -0.01 -0.01 31 6 0.05 -0.04 0.02 0.02 -0.01 -0.00 -0.00 0.01 -0.01 32 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.03 -0.02 33 1 0.04 0.05 -0.05 0.04 0.05 -0.04 -0.08 -0.09 0.06 34 1 -0.17 0.09 0.01 0.04 -0.00 0.01 -0.04 0.03 -0.01 35 1 -0.01 -0.06 -0.06 0.07 0.27 -0.23 0.13 0.05 -0.38 36 1 0.01 -0.00 -0.00 0.33 -0.10 0.10 0.18 -0.08 0.05 37 1 0.00 -0.00 0.02 0.06 -0.04 0.14 0.16 -0.09 0.30 38 1 0.01 -0.01 0.01 -0.07 0.04 -0.01 -0.29 0.15 -0.09 39 1 0.01 -0.00 0.01 0.07 -0.05 0.11 0.17 -0.12 0.33 40 1 0.03 -0.02 -0.00 -0.02 0.02 -0.03 -0.26 0.15 -0.10 41 1 -0.02 0.06 -0.12 -0.00 0.04 0.01 -0.08 -0.03 0.14 42 1 0.66 -0.35 -0.03 0.14 -0.08 -0.01 -0.23 0.12 0.01 43 1 -0.30 0.01 0.36 -0.08 0.00 0.11 0.10 0.00 -0.14 44 1 0.06 0.06 -0.02 0.10 0.15 0.05 -0.14 -0.15 -0.04 45 1 -0.12 -0.05 0.01 -0.07 0.01 0.02 0.14 0.10 0.04 46 1 -0.04 0.02 0.10 0.02 -0.33 -0.43 -0.00 0.06 0.04 47 1 0.01 0.08 0.13 -0.10 0.04 -0.23 0.02 -0.00 0.01 48 1 -0.02 -0.15 -0.07 -0.13 0.29 0.13 0.00 0.00 0.01 82 83 84 A A A Frequencies -- 1157.4906 1168.9048 1185.1570 Red. masses -- 1.6074 1.6103 1.8529 Frc consts -- 1.2689 1.2963 1.5334 IR Inten -- 5.0457 52.8668 28.1997 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.03 -0.00 0.00 0.00 4 8 -0.04 0.02 -0.01 -0.02 0.01 0.00 -0.01 0.01 -0.00 5 7 -0.00 0.01 -0.02 -0.02 0.03 -0.04 -0.05 -0.03 0.01 6 7 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.03 -0.00 -0.01 7 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.07 0.08 8 7 0.03 -0.03 0.06 -0.02 0.01 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.01 0.00 -0.00 0.02 0.01 0.01 -0.10 0.08 -0.14 11 6 -0.00 -0.01 0.02 -0.01 -0.04 0.04 0.08 -0.05 0.11 12 6 -0.01 0.02 0.00 0.00 0.00 -0.03 0.04 0.02 -0.00 13 6 0.08 -0.03 0.01 -0.00 -0.03 0.09 0.01 -0.01 0.00 14 6 -0.03 0.00 -0.06 -0.02 0.01 0.02 -0.01 -0.01 0.00 15 6 -0.00 0.01 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 16 6 -0.04 -0.02 0.07 0.04 0.01 -0.05 0.01 0.00 -0.01 17 6 0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.01 0.02 -0.06 0.01 -0.01 0.01 0.00 -0.00 0.00 21 6 -0.06 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 0.02 -0.02 0.08 -0.00 0.00 -0.01 -0.00 0.00 -0.00 23 6 0.02 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.04 0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.03 -0.02 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.01 -0.01 0.02 0.04 -0.12 0.00 0.00 -0.01 27 6 -0.00 -0.00 0.01 0.02 0.01 -0.04 0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 0.05 -0.01 -0.04 0.00 0.00 -0.00 29 6 -0.01 0.01 -0.00 0.04 -0.01 -0.03 0.00 0.00 -0.00 30 6 0.01 -0.00 -0.00 -0.02 -0.01 0.05 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 32 1 0.01 0.02 -0.01 0.04 0.05 -0.03 0.05 0.44 -0.48 33 1 -0.06 -0.06 0.04 -0.15 -0.15 0.10 0.59 0.34 -0.09 34 1 0.00 0.01 -0.01 0.18 -0.09 -0.02 0.01 -0.01 -0.00 35 1 0.08 0.06 -0.29 -0.04 -0.00 0.07 -0.01 -0.00 0.01 36 1 0.16 -0.04 0.05 -0.00 -0.00 0.00 0.01 -0.00 0.00 37 1 -0.16 0.08 -0.25 -0.00 0.00 -0.01 -0.00 0.00 -0.00 38 1 0.36 -0.18 0.13 -0.01 0.00 -0.01 0.00 -0.00 -0.00 39 1 -0.15 0.11 -0.36 -0.00 0.00 0.00 -0.00 0.00 -0.00 40 1 0.47 -0.24 0.11 -0.02 0.02 0.00 -0.00 0.00 0.00 41 1 -0.06 -0.02 0.10 -0.26 -0.03 0.40 -0.01 -0.00 0.02 42 1 -0.14 0.07 0.01 0.26 -0.13 -0.04 0.01 -0.00 -0.00 43 1 0.06 0.00 -0.08 -0.28 -0.05 0.46 -0.00 -0.00 0.00 44 1 -0.09 -0.10 -0.02 -0.18 -0.24 -0.06 0.07 0.05 0.01 45 1 0.09 0.07 0.03 0.24 0.26 0.09 0.09 0.07 0.02 46 1 0.01 -0.00 -0.04 -0.01 -0.04 -0.02 -0.01 -0.01 0.00 47 1 -0.01 0.00 -0.04 -0.01 0.03 0.02 -0.00 0.02 0.02 48 1 -0.02 0.06 0.03 -0.02 0.00 -0.00 -0.01 -0.01 -0.00 85 86 87 A A A Frequencies -- 1200.4587 1214.8774 1220.5731 Red. masses -- 2.4842 1.2526 1.7476 Frc consts -- 2.1093 1.0893 1.5340 IR Inten -- 12.2597 7.0908 92.2669 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 0.02 0.02 3 9 0.02 -0.01 -0.02 -0.00 0.00 0.00 -0.04 0.01 0.02 4 8 -0.04 0.05 -0.01 -0.00 0.00 0.00 -0.02 0.01 -0.01 5 7 -0.01 0.02 -0.05 0.00 -0.00 0.00 0.02 -0.03 0.04 6 7 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.02 7 7 0.02 0.00 0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.01 8 7 -0.06 0.02 -0.02 0.00 -0.00 0.01 -0.02 0.01 -0.01 9 7 0.00 -0.00 0.00 0.03 -0.02 0.02 -0.00 0.00 -0.00 10 6 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 11 6 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.00 0.03 -0.03 12 6 -0.02 0.05 0.06 -0.00 0.00 -0.00 -0.01 0.02 0.00 13 6 0.16 -0.13 -0.13 0.00 0.00 0.00 0.04 -0.02 0.01 14 6 -0.10 0.02 0.10 -0.00 -0.00 -0.00 -0.03 -0.02 0.02 15 6 0.09 -0.01 -0.03 -0.00 0.00 0.00 0.02 0.01 -0.01 16 6 0.07 0.01 -0.08 -0.00 -0.00 0.01 0.02 0.01 -0.03 17 6 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 21 6 0.00 -0.00 0.00 0.01 -0.00 -0.05 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.07 0.04 -0.07 0.00 -0.00 0.00 24 6 -0.01 0.00 0.00 -0.01 -0.00 0.04 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.01 -0.03 0.01 0.03 0.00 -0.00 0.00 26 6 0.01 -0.01 0.05 0.00 -0.00 0.00 0.09 -0.05 0.02 27 6 -0.03 -0.00 0.04 -0.00 0.00 -0.00 -0.04 0.04 -0.03 28 6 -0.04 0.01 0.03 0.00 -0.00 -0.00 0.06 -0.01 -0.06 29 6 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.03 30 6 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.02 0.03 -0.05 31 6 -0.01 -0.01 0.02 0.01 -0.00 -0.00 0.12 -0.06 -0.02 32 1 0.05 0.08 -0.05 -0.00 -0.01 0.01 -0.06 -0.12 0.10 33 1 -0.16 -0.15 0.08 0.01 0.01 -0.01 0.15 0.15 -0.09 34 1 -0.23 0.11 -0.01 0.01 -0.01 -0.00 0.12 -0.05 -0.01 35 1 -0.24 -0.05 0.42 0.01 0.01 -0.02 -0.01 0.03 0.10 36 1 -0.01 0.00 0.01 0.09 -0.03 0.04 -0.00 -0.00 0.00 37 1 -0.01 0.01 -0.04 -0.10 0.07 -0.37 0.01 -0.00 0.02 38 1 0.02 -0.01 -0.01 0.55 -0.28 0.06 -0.04 0.02 -0.01 39 1 -0.01 0.01 0.00 0.15 -0.12 0.51 -0.02 0.01 -0.04 40 1 -0.06 0.02 -0.00 -0.32 0.16 -0.01 0.01 0.00 0.00 41 1 0.06 0.02 -0.08 -0.02 -0.00 0.03 -0.45 -0.01 0.61 42 1 -0.09 0.05 -0.00 -0.01 0.00 0.00 -0.20 0.10 0.04 43 1 0.15 0.03 -0.26 0.00 0.00 -0.01 0.06 0.05 -0.18 44 1 -0.15 -0.18 -0.10 0.01 0.01 0.01 0.09 0.17 0.09 45 1 0.13 0.25 0.15 -0.01 -0.02 -0.01 -0.12 -0.29 -0.11 46 1 -0.10 -0.28 -0.07 0.00 0.00 -0.00 -0.03 -0.06 0.01 47 1 -0.04 0.22 0.16 0.00 -0.00 -0.00 -0.00 0.05 0.05 48 1 -0.16 -0.12 -0.07 0.00 0.00 0.00 -0.04 -0.03 -0.02 88 89 90 A A A Frequencies -- 1241.4037 1245.3968 1249.3520 Red. masses -- 2.4061 2.4461 1.9397 Frc consts -- 2.1847 2.2353 1.7838 IR Inten -- 33.7790 5.3032 5.0520 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 2 9 0.04 -0.01 -0.03 0.05 -0.01 -0.03 -0.01 0.00 0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 -0.03 0.02 -0.01 -0.04 0.02 -0.00 0.01 -0.01 0.00 5 7 -0.01 -0.04 0.03 -0.02 -0.04 0.03 0.01 0.01 -0.00 6 7 0.03 0.02 -0.00 0.05 0.02 0.00 -0.02 -0.01 -0.00 7 7 -0.04 0.01 -0.04 -0.05 0.02 -0.05 0.02 -0.01 0.02 8 7 0.01 0.01 -0.04 -0.01 -0.01 0.03 0.02 0.01 -0.03 9 7 0.03 -0.02 0.03 -0.05 0.03 -0.04 -0.04 0.03 -0.04 10 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 -0.00 11 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 12 6 -0.00 0.02 -0.02 0.01 0.03 -0.02 -0.01 -0.01 0.00 13 6 0.07 -0.04 0.05 0.08 -0.05 0.05 -0.03 0.02 -0.01 14 6 -0.03 -0.03 0.02 -0.04 -0.00 -0.01 0.01 -0.01 0.01 15 6 0.02 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 16 6 -0.01 0.02 -0.03 0.02 0.00 -0.01 -0.02 0.00 0.00 17 6 -0.09 0.04 -0.05 0.05 -0.02 0.02 -0.08 0.04 -0.04 18 6 -0.06 0.01 0.03 0.02 -0.00 -0.01 -0.05 0.01 0.01 19 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.02 20 6 0.09 -0.05 0.10 -0.04 0.02 -0.05 0.09 -0.05 0.08 21 6 0.05 -0.03 0.01 -0.07 0.04 -0.01 -0.05 0.03 -0.01 22 6 -0.03 0.02 -0.06 0.04 -0.02 0.04 0.03 -0.01 -0.01 23 6 -0.09 0.05 -0.07 0.13 -0.08 0.11 0.12 -0.07 0.11 24 6 -0.06 0.03 -0.03 0.05 -0.03 0.03 -0.02 0.01 0.03 25 6 0.04 -0.03 0.06 -0.04 0.02 -0.07 0.01 0.00 -0.04 26 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 -0.00 -0.00 0.01 27 6 0.03 -0.02 0.01 0.03 -0.02 0.01 -0.01 0.01 -0.00 28 6 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 29 6 0.01 0.01 -0.03 0.01 0.01 -0.04 -0.00 -0.00 0.01 30 6 -0.01 -0.01 0.04 -0.01 -0.01 0.04 0.01 0.00 -0.01 31 6 -0.10 0.04 0.04 -0.11 0.04 0.05 0.03 -0.01 -0.02 32 1 -0.12 -0.27 0.24 -0.16 -0.35 0.32 0.06 0.14 -0.12 33 1 0.27 0.23 -0.12 0.36 0.29 -0.14 -0.14 -0.11 0.05 34 1 0.11 -0.04 -0.01 0.15 -0.07 -0.02 -0.07 0.03 0.01 35 1 0.05 0.07 -0.01 -0.01 0.03 -0.00 0.05 0.02 -0.03 36 1 0.50 -0.22 0.24 -0.22 0.10 -0.11 0.47 -0.19 0.24 37 1 0.07 -0.04 0.03 -0.15 0.09 -0.23 -0.21 0.12 -0.46 38 1 -0.09 0.06 -0.08 0.05 -0.03 0.06 -0.06 0.04 -0.02 39 1 -0.12 0.07 -0.16 0.06 -0.04 0.05 -0.09 0.07 -0.21 40 1 0.16 -0.08 0.08 -0.28 0.16 -0.11 -0.36 0.19 -0.09 41 1 0.09 -0.02 -0.07 0.06 -0.02 -0.02 0.00 0.01 -0.02 42 1 0.14 -0.06 -0.04 0.16 -0.07 -0.05 -0.06 0.03 0.02 43 1 0.00 -0.01 0.01 0.03 0.00 -0.04 -0.03 -0.01 0.05 44 1 0.04 0.13 0.11 0.01 0.09 0.10 0.01 -0.01 -0.02 45 1 -0.03 -0.14 -0.08 0.02 -0.08 -0.05 -0.03 -0.01 0.00 46 1 -0.03 -0.05 0.01 -0.02 -0.06 -0.03 0.00 0.02 0.02 47 1 0.00 0.04 0.05 -0.01 0.04 0.02 0.01 -0.01 0.01 48 1 -0.04 -0.03 -0.02 -0.04 0.00 0.00 0.01 -0.01 -0.01 91 92 93 A A A Frequencies -- 1257.9469 1272.9929 1313.3996 Red. masses -- 1.8596 1.6177 5.3319 Frc consts -- 1.7338 1.5446 5.4191 IR Inten -- 19.8723 39.4260 18.7191 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.05 0.01 0.03 -0.02 0.00 0.02 0.07 -0.02 -0.04 3 9 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.15 0.05 0.08 4 8 0.03 -0.01 0.00 -0.03 0.01 -0.00 0.02 0.00 -0.02 5 7 -0.09 -0.01 -0.04 0.04 -0.01 0.03 -0.03 0.00 -0.02 6 7 0.09 0.01 0.03 -0.03 0.00 -0.02 0.01 -0.00 0.01 7 7 -0.05 0.03 -0.06 0.01 -0.01 0.01 0.00 0.01 -0.00 8 7 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.02 0.02 -0.01 0.00 -0.01 0.01 -0.00 0.01 11 6 -0.00 -0.05 0.06 0.00 0.03 -0.03 -0.00 -0.01 0.01 12 6 0.05 0.02 0.01 -0.03 0.01 -0.01 0.01 0.00 0.01 13 6 -0.05 0.02 -0.05 0.07 -0.04 0.04 -0.01 -0.01 -0.08 14 6 0.02 0.01 0.00 -0.05 -0.03 0.01 0.05 0.05 0.00 15 6 -0.01 -0.00 -0.00 0.03 0.01 0.00 -0.03 -0.00 -0.01 16 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.01 0.02 17 6 -0.01 0.01 -0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 18 6 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 19 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 6 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.01 0.00 0.01 -0.05 0.04 -0.01 -0.06 -0.05 0.22 27 6 -0.03 0.02 -0.00 -0.01 -0.00 0.02 0.04 -0.02 -0.02 28 6 0.01 -0.02 0.02 0.05 -0.04 0.03 0.34 -0.13 -0.14 29 6 -0.01 -0.01 0.04 0.03 -0.03 0.02 0.13 -0.03 -0.10 30 6 0.03 -0.00 -0.03 0.04 -0.01 -0.02 -0.15 0.11 -0.06 31 6 0.10 -0.03 -0.08 0.03 0.04 -0.12 -0.13 0.01 0.14 32 1 -0.15 -0.36 0.33 0.01 0.05 -0.05 0.02 0.02 -0.01 33 1 0.37 0.24 -0.09 -0.05 -0.01 -0.01 -0.00 -0.00 0.01 34 1 -0.21 0.10 0.02 0.07 -0.03 -0.01 -0.33 0.15 0.01 35 1 -0.01 -0.04 -0.00 0.09 0.17 0.03 -0.20 -0.31 -0.05 36 1 0.05 -0.02 0.03 -0.06 0.02 -0.03 0.02 -0.00 0.01 37 1 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.01 38 1 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 39 1 -0.01 0.01 -0.02 0.01 -0.01 0.02 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 41 1 0.05 0.03 -0.13 0.23 0.03 -0.37 0.13 -0.01 -0.12 42 1 -0.23 0.10 0.05 -0.40 0.20 0.05 -0.38 0.25 -0.10 43 1 -0.11 -0.03 0.20 -0.31 -0.07 0.55 -0.27 0.11 0.08 44 1 -0.10 -0.22 -0.13 0.02 0.10 0.07 0.02 -0.00 -0.01 45 1 0.22 0.35 0.14 -0.08 -0.23 -0.09 -0.02 0.07 0.03 46 1 0.01 0.03 0.01 -0.03 -0.08 -0.01 0.02 0.07 0.01 47 1 0.00 -0.02 -0.01 -0.01 0.07 0.04 0.01 -0.06 -0.01 48 1 0.02 -0.01 -0.00 -0.07 -0.01 -0.00 0.08 -0.01 -0.01 94 95 96 A A A Frequencies -- 1328.4498 1332.3890 1335.8644 Red. masses -- 1.6373 1.5029 2.5755 Frc consts -- 1.7024 1.5719 2.7079 IR Inten -- 7.4518 5.2891 45.6410 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 3 9 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 4 8 0.02 -0.02 -0.01 -0.00 -0.00 0.00 -0.02 0.01 0.01 5 7 -0.06 -0.00 -0.02 -0.02 -0.00 -0.01 -0.09 -0.04 -0.00 6 7 -0.03 -0.02 0.01 -0.02 -0.01 0.00 -0.13 -0.06 -0.00 7 7 -0.01 0.04 -0.05 -0.01 0.01 -0.02 -0.04 0.09 -0.13 8 7 0.01 0.00 -0.01 -0.01 -0.01 0.05 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.07 -0.01 0.06 0.03 -0.01 0.02 0.19 -0.03 0.14 11 6 0.00 -0.02 0.02 0.00 -0.00 0.01 0.01 -0.01 0.03 12 6 0.02 -0.04 -0.02 0.01 -0.00 -0.00 0.04 0.02 0.01 13 6 -0.02 0.07 0.01 0.00 0.01 0.00 0.04 -0.05 0.00 14 6 -0.07 -0.09 -0.05 -0.01 -0.01 -0.02 0.04 0.05 0.04 15 6 0.06 -0.01 0.02 0.01 -0.00 0.01 -0.04 0.01 -0.02 16 6 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.01 17 6 0.01 -0.00 -0.00 -0.04 0.01 0.01 0.00 -0.00 -0.00 18 6 -0.01 -0.01 0.03 0.03 0.02 -0.08 -0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.03 0.01 0.01 0.10 -0.04 -0.09 -0.01 0.00 0.01 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 22 6 0.01 -0.01 0.00 -0.04 0.02 -0.01 0.00 -0.00 0.00 23 6 0.01 -0.00 -0.00 -0.04 0.02 0.04 0.01 -0.00 -0.01 24 6 0.00 -0.00 -0.01 -0.00 -0.00 0.04 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.01 0.02 -0.01 0.02 -0.00 0.00 -0.00 26 6 -0.02 -0.00 0.01 -0.00 -0.00 0.00 0.02 -0.00 -0.01 27 6 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.02 0.00 0.01 28 6 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.02 0.01 0.01 29 6 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 30 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 31 6 -0.00 -0.01 0.03 -0.00 0.00 0.00 0.00 0.01 -0.03 32 1 0.15 0.14 -0.09 0.06 0.05 -0.03 0.39 0.36 -0.22 33 1 0.05 0.03 0.00 0.02 0.01 -0.00 0.19 0.13 -0.05 34 1 -0.23 0.11 0.02 0.00 -0.01 -0.01 0.20 -0.09 -0.01 35 1 0.37 0.64 0.28 0.05 0.11 0.04 -0.24 -0.43 -0.22 36 1 0.01 -0.01 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 37 1 -0.03 0.02 -0.09 0.16 -0.11 0.48 -0.02 0.02 -0.07 38 1 -0.04 0.02 -0.00 0.33 -0.17 0.04 -0.06 0.03 -0.01 39 1 0.04 -0.03 0.08 -0.16 0.12 -0.43 0.02 -0.02 0.06 40 1 0.11 -0.06 0.01 -0.48 0.24 -0.05 0.06 -0.02 0.01 41 1 -0.02 -0.01 0.03 0.00 -0.00 -0.01 0.01 0.01 -0.02 42 1 0.05 -0.02 -0.01 -0.01 0.00 -0.00 -0.06 0.02 0.01 43 1 0.02 0.01 -0.06 -0.00 0.00 -0.00 -0.02 -0.01 0.06 44 1 0.16 0.19 0.09 0.04 0.05 0.02 0.17 0.19 0.05 45 1 0.03 0.14 0.04 0.00 0.02 0.01 -0.00 -0.06 -0.02 46 1 -0.00 -0.12 -0.04 0.00 -0.02 -0.03 -0.01 0.07 0.04 47 1 -0.06 0.16 0.02 -0.01 0.02 -0.01 0.05 -0.12 -0.01 48 1 -0.14 0.08 0.05 -0.02 0.01 0.01 0.09 -0.07 -0.04 97 98 99 A A A Frequencies -- 1354.2912 1376.4517 1379.1601 Red. masses -- 4.4451 4.4318 1.8910 Frc consts -- 4.8034 4.9471 2.1192 IR Inten -- 8.4368 1.1725 1.4041 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.00 5 7 0.01 -0.00 0.01 -0.10 0.02 -0.07 -0.11 0.02 -0.06 6 7 -0.01 -0.00 -0.00 0.06 0.00 0.04 0.07 -0.00 0.04 7 7 -0.00 0.00 -0.00 0.06 0.00 0.03 0.09 -0.00 0.05 8 7 0.02 0.03 -0.09 0.00 -0.01 0.03 -0.00 0.01 -0.02 9 7 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.02 0.02 -0.03 11 6 0.00 0.00 -0.00 -0.04 -0.02 0.00 -0.07 -0.02 -0.02 12 6 -0.00 0.00 -0.00 0.03 -0.02 0.01 -0.00 -0.09 -0.03 13 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.04 0.01 0.01 14 6 0.01 -0.00 0.05 0.04 0.01 -0.12 -0.02 0.00 0.09 15 6 -0.01 0.00 -0.02 0.01 -0.01 0.04 -0.02 0.02 -0.02 16 6 -0.01 0.02 -0.04 -0.05 -0.00 0.06 0.03 0.00 -0.04 17 6 0.08 -0.01 -0.02 -0.02 0.00 0.02 0.01 -0.00 -0.01 18 6 -0.05 -0.05 0.19 0.02 0.02 -0.10 -0.01 -0.01 0.06 19 6 0.02 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.17 0.08 0.11 -0.03 0.00 0.09 0.01 0.00 -0.04 21 6 -0.01 0.02 -0.19 -0.00 0.00 -0.03 0.00 -0.00 0.01 22 6 0.10 -0.05 -0.02 0.06 -0.03 -0.01 -0.03 0.01 0.01 23 6 -0.18 0.06 0.27 -0.05 0.02 0.05 0.02 -0.01 -0.02 24 6 0.05 -0.01 -0.12 -0.02 0.02 -0.06 0.01 -0.01 0.03 25 6 0.13 -0.06 -0.04 0.05 -0.03 0.00 -0.03 0.01 -0.00 26 6 -0.00 0.01 -0.01 0.17 -0.11 0.03 0.00 -0.00 -0.01 27 6 0.01 -0.00 -0.01 -0.09 -0.02 0.16 -0.00 0.00 -0.00 28 6 -0.01 0.00 0.00 -0.07 0.10 -0.15 -0.00 -0.00 0.01 29 6 -0.01 0.00 0.00 0.15 -0.09 0.02 -0.01 0.00 0.00 30 6 0.01 -0.00 -0.00 -0.07 -0.02 0.13 0.01 0.00 -0.01 31 6 0.01 -0.00 -0.00 -0.07 0.11 -0.17 0.01 -0.00 -0.00 32 1 0.01 0.01 -0.01 -0.04 -0.04 0.02 -0.06 -0.07 0.04 33 1 0.01 0.01 -0.01 -0.11 -0.07 0.03 -0.15 -0.07 0.01 34 1 -0.09 0.05 0.01 0.22 -0.11 -0.02 -0.00 -0.00 0.00 35 1 -0.00 -0.09 -0.13 -0.20 -0.02 0.59 0.05 -0.11 -0.41 36 1 0.04 0.00 -0.05 -0.06 0.02 0.00 0.03 -0.01 -0.00 37 1 0.13 -0.08 0.20 -0.02 0.02 -0.10 0.01 -0.01 0.05 38 1 0.54 -0.27 0.03 -0.09 0.05 -0.04 0.06 -0.03 0.02 39 1 -0.05 0.07 -0.44 0.00 -0.00 0.02 -0.00 0.00 -0.02 40 1 -0.06 0.04 -0.08 0.01 -0.01 -0.01 -0.00 0.00 0.00 41 1 -0.01 -0.00 0.02 0.03 -0.01 -0.05 -0.01 0.00 0.00 42 1 0.03 -0.02 0.00 -0.15 0.07 0.04 -0.02 0.01 0.00 43 1 0.01 -0.00 -0.00 -0.01 -0.01 0.03 -0.01 -0.00 0.02 44 1 -0.01 -0.00 0.01 0.24 0.25 0.06 0.41 0.58 0.31 45 1 0.01 -0.01 -0.00 -0.07 0.00 0.01 -0.01 0.23 0.07 46 1 -0.02 0.02 0.06 0.06 0.00 -0.13 -0.06 -0.03 0.05 47 1 0.02 -0.03 0.05 -0.05 0.05 -0.10 0.07 -0.10 0.03 48 1 0.01 -0.02 -0.02 0.00 0.03 0.05 0.02 -0.08 -0.05 100 101 102 A A A Frequencies -- 1383.7557 1391.6703 1400.2474 Red. masses -- 3.8275 1.9681 2.6447 Frc consts -- 4.3180 2.2458 3.0552 IR Inten -- 1.0229 6.5077 40.1723 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 3 9 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 0.03 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 5 7 0.07 -0.01 0.03 0.13 0.01 0.10 -0.03 -0.00 -0.01 6 7 -0.03 0.00 -0.02 -0.05 0.01 -0.03 0.01 -0.00 0.01 7 7 -0.05 -0.00 -0.02 -0.07 -0.01 -0.02 0.02 0.00 0.01 8 7 0.01 0.02 -0.07 -0.00 0.00 -0.00 0.03 0.03 -0.12 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 11 6 0.04 0.01 0.01 0.05 0.03 -0.01 -0.02 -0.00 -0.00 12 6 -0.00 0.02 0.01 -0.11 -0.12 -0.08 0.01 0.01 0.01 13 6 -0.06 0.02 -0.01 0.04 0.00 0.02 0.01 -0.03 0.03 14 6 -0.03 -0.03 0.10 0.02 0.03 -0.03 0.06 0.03 -0.13 15 6 -0.00 -0.00 -0.04 -0.01 0.01 0.02 0.00 -0.01 0.04 16 6 0.04 0.00 -0.05 -0.01 -0.01 0.02 -0.08 0.00 0.08 17 6 0.03 0.00 -0.03 -0.01 0.00 -0.00 0.02 0.01 -0.05 18 6 -0.04 -0.04 0.18 0.00 0.00 -0.01 -0.05 -0.05 0.19 19 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.02 0.01 -0.12 0.00 -0.00 0.00 0.01 0.01 -0.09 21 6 0.01 -0.01 0.03 0.00 -0.00 0.00 0.02 -0.01 0.02 22 6 -0.08 0.04 0.02 0.00 -0.00 -0.00 -0.08 0.04 0.00 23 6 0.06 -0.02 -0.06 -0.00 0.00 0.00 0.04 -0.02 -0.03 24 6 0.04 -0.03 0.08 -0.00 0.00 -0.00 0.05 -0.03 0.08 25 6 -0.08 0.04 -0.01 0.00 -0.00 0.00 -0.07 0.04 -0.02 26 6 0.10 -0.06 0.04 0.02 -0.02 -0.01 -0.01 0.01 -0.02 27 6 -0.04 -0.03 0.11 -0.02 0.00 0.01 0.00 0.01 -0.02 28 6 -0.05 0.09 -0.16 -0.01 0.01 -0.00 -0.00 -0.02 0.04 29 6 0.10 -0.06 0.02 0.01 -0.01 0.00 -0.01 0.01 -0.00 30 6 -0.05 -0.02 0.12 -0.01 0.00 0.00 0.02 0.00 -0.03 31 6 -0.05 0.08 -0.13 0.00 0.00 -0.01 0.01 -0.01 0.02 32 1 0.02 0.03 -0.02 -0.01 -0.01 0.00 0.00 -0.00 0.01 33 1 0.07 0.03 0.00 0.09 0.07 -0.02 -0.02 -0.00 -0.01 34 1 -0.36 0.17 0.02 -0.13 0.06 0.00 0.16 -0.06 0.01 35 1 0.26 0.13 -0.45 -0.15 -0.13 0.15 -0.32 -0.15 0.71 36 1 0.12 -0.04 0.00 0.00 0.00 0.00 0.17 -0.05 0.02 37 1 0.04 -0.03 0.13 -0.00 0.00 -0.01 0.04 -0.03 0.08 38 1 0.18 -0.10 0.06 -0.01 0.00 -0.00 0.23 -0.12 0.05 39 1 -0.00 0.01 -0.06 -0.00 0.00 0.00 -0.01 0.01 -0.11 40 1 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.05 -0.01 -0.01 41 1 0.02 -0.03 0.04 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 42 1 0.04 -0.03 0.02 -0.04 0.02 0.01 -0.04 0.02 0.00 43 1 0.05 -0.01 -0.05 -0.01 0.00 0.01 -0.03 -0.00 0.04 44 1 -0.22 -0.30 -0.12 0.04 0.25 0.31 0.06 0.06 -0.02 45 1 0.00 -0.03 -0.01 0.36 0.67 0.25 -0.01 -0.11 -0.04 46 1 -0.02 0.03 0.14 -0.01 -0.04 -0.10 0.07 0.03 -0.14 47 1 0.01 0.01 0.12 0.02 -0.06 -0.09 -0.06 0.05 -0.12 48 1 -0.01 0.03 -0.02 0.02 -0.08 -0.01 0.01 0.00 0.04 103 104 105 A A A Frequencies -- 1411.5105 1431.1717 1453.8613 Red. masses -- 1.2311 4.6007 2.3402 Frc consts -- 1.4452 5.5521 2.9144 IR Inten -- 9.6109 24.1928 15.6934 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 4 8 -0.00 0.01 -0.00 -0.02 0.00 0.01 -0.03 -0.01 0.04 5 7 0.00 -0.00 0.01 -0.02 0.09 -0.13 0.04 0.02 0.00 6 7 -0.00 -0.00 0.00 0.16 0.12 -0.05 -0.03 -0.02 0.01 7 7 0.01 0.00 0.00 -0.21 -0.03 -0.08 -0.00 0.00 -0.00 8 7 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.01 -0.00 -0.17 -0.19 0.13 0.02 0.02 -0.02 11 6 -0.01 0.00 -0.01 0.28 0.03 0.12 -0.02 -0.02 0.01 12 6 -0.01 -0.01 -0.01 -0.01 -0.05 0.03 -0.02 -0.02 0.02 13 6 0.02 -0.01 0.00 0.02 0.00 -0.02 -0.04 0.07 -0.08 14 6 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.03 0.04 15 6 -0.00 -0.11 -0.08 0.00 -0.01 -0.01 0.01 0.00 -0.01 16 6 -0.02 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.00 0.00 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.03 22 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.03 0.02 -0.03 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.02 24 6 -0.00 0.00 0.00 0.01 -0.00 0.01 0.03 -0.02 0.03 25 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.03 0.01 -0.03 26 6 0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.11 -0.03 -0.09 27 6 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.11 0.05 0.03 28 6 -0.00 -0.00 0.01 -0.00 -0.01 0.03 0.01 -0.06 0.12 29 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.09 -0.02 -0.08 30 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.08 0.04 0.01 31 6 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.03 0.09 32 1 -0.00 -0.01 0.01 -0.01 0.22 -0.26 -0.01 -0.05 0.05 33 1 0.00 0.01 -0.01 -0.17 -0.36 0.33 0.06 0.05 -0.02 34 1 -0.01 -0.01 -0.01 0.21 -0.10 -0.01 0.60 -0.30 -0.02 35 1 -0.05 -0.06 0.03 -0.00 -0.01 -0.02 0.18 0.17 -0.14 36 1 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.02 37 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.10 38 1 -0.00 0.00 0.00 0.02 -0.01 0.00 0.08 -0.04 -0.02 39 1 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.11 40 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.07 -0.02 -0.02 41 1 -0.01 0.00 0.00 0.00 0.02 -0.04 0.04 0.07 -0.23 42 1 -0.01 0.01 0.00 -0.07 0.04 -0.01 -0.26 0.18 -0.07 43 1 -0.01 -0.00 0.01 -0.02 0.01 0.01 -0.01 0.06 -0.14 44 1 0.03 0.07 0.05 0.13 0.20 0.17 -0.02 -0.10 -0.17 45 1 0.04 0.07 0.03 -0.37 -0.12 -0.04 0.14 0.11 0.08 46 1 0.21 0.37 0.40 0.01 0.02 0.07 -0.03 -0.02 0.09 47 1 -0.23 0.36 0.38 -0.01 0.03 0.05 0.01 -0.00 -0.03 48 1 0.01 0.53 0.12 -0.02 0.06 0.01 -0.10 0.01 -0.01 106 107 108 A A A Frequencies -- 1462.3509 1479.1949 1495.4152 Red. masses -- 3.2689 1.4351 1.0684 Frc consts -- 4.1186 1.8500 1.4077 IR Inten -- 22.1440 56.2786 5.6472 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.01 0.01 0.00 -0.02 0.01 -0.00 -0.00 5 7 0.01 0.00 -0.00 -0.03 -0.05 0.03 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 8 7 0.01 0.02 -0.05 -0.00 -0.00 0.00 0.01 -0.01 0.01 9 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 0.02 -0.03 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.01 0.09 0.03 -0.05 -0.01 0.00 0.00 13 6 -0.01 0.01 -0.01 -0.01 -0.02 0.05 -0.01 -0.00 0.02 14 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 15 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.03 16 6 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 17 6 -0.03 0.02 -0.02 -0.00 -0.00 0.00 -0.01 0.00 0.00 18 6 0.02 -0.04 0.12 0.00 0.00 -0.01 0.01 -0.00 -0.00 19 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.04 -0.01 -0.11 -0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 -0.14 0.09 -0.14 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.10 -0.06 0.14 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 6 0.08 -0.03 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.13 0.07 -0.10 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.10 -0.06 0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 0.04 -0.01 -0.04 0.06 -0.01 -0.06 0.02 -0.00 -0.02 27 6 -0.04 0.02 0.01 -0.04 0.02 -0.00 -0.01 0.01 -0.00 28 6 0.00 -0.02 0.05 -0.01 -0.02 0.06 -0.00 -0.01 0.02 29 6 0.03 -0.01 -0.03 0.03 -0.01 -0.02 0.01 -0.00 -0.01 30 6 -0.03 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 31 6 -0.00 -0.01 0.03 -0.00 -0.01 0.03 -0.00 -0.00 0.01 32 1 -0.00 -0.01 0.01 0.02 0.04 -0.03 -0.00 -0.00 0.00 33 1 0.01 0.01 -0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 34 1 0.13 -0.06 -0.00 -0.24 0.11 0.00 -0.07 0.05 0.01 35 1 0.02 0.02 0.02 -0.02 -0.02 0.02 -0.02 0.05 0.09 36 1 0.10 -0.04 0.05 -0.01 0.00 0.00 0.01 -0.00 0.01 37 1 0.06 -0.08 0.51 -0.00 0.00 -0.02 0.00 -0.00 0.01 38 1 -0.29 0.14 0.11 0.00 -0.00 -0.00 0.01 -0.01 0.00 39 1 0.04 -0.07 0.46 -0.00 0.00 -0.01 0.00 -0.00 0.00 40 1 -0.31 0.15 0.08 0.01 -0.01 -0.00 0.01 -0.01 0.00 41 1 0.01 0.03 -0.08 -0.02 0.03 -0.04 -0.01 0.01 -0.01 42 1 -0.10 0.07 -0.03 -0.11 0.07 -0.02 -0.03 0.02 -0.01 43 1 -0.00 0.02 -0.04 -0.02 0.02 -0.02 -0.00 0.01 -0.01 44 1 -0.00 -0.02 -0.05 -0.33 -0.23 0.57 0.03 0.02 -0.06 45 1 0.03 0.00 0.01 -0.55 0.26 -0.05 0.05 -0.05 -0.01 46 1 -0.00 0.00 0.02 0.02 0.01 -0.04 -0.23 -0.34 -0.15 47 1 -0.00 0.00 -0.03 -0.01 0.01 0.01 0.28 -0.29 0.54 48 1 -0.03 -0.01 -0.00 0.04 -0.02 -0.00 0.46 0.30 0.08 109 110 111 A A A Frequencies -- 1500.0940 1504.6562 1511.5521 Red. masses -- 1.1534 1.5604 3.1822 Frc consts -- 1.5292 2.0814 4.2838 IR Inten -- 2.4277 56.1402 81.6147 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 4 8 -0.01 -0.00 0.01 -0.03 -0.00 0.03 0.02 0.01 -0.03 5 7 0.01 -0.00 0.00 0.04 0.05 -0.03 0.13 0.20 -0.15 6 7 -0.01 -0.00 0.00 -0.03 -0.03 0.02 -0.08 -0.09 0.06 7 7 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.06 -0.01 -0.02 8 7 0.01 -0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.01 0.02 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.01 0.01 -0.00 0.03 0.03 -0.02 0.07 0.10 -0.07 11 6 -0.00 -0.00 0.00 -0.01 -0.03 0.03 -0.02 -0.12 0.12 12 6 0.02 -0.00 -0.01 0.02 -0.03 -0.00 -0.03 -0.05 0.03 13 6 0.00 0.02 -0.04 0.02 0.04 -0.09 -0.01 -0.05 0.08 14 6 0.02 0.01 -0.02 -0.02 -0.02 0.01 0.02 0.02 -0.01 15 6 0.03 0.02 -0.03 -0.02 -0.01 0.01 0.01 0.00 0.00 16 6 -0.02 0.00 0.00 0.01 -0.01 0.02 -0.00 0.01 -0.02 17 6 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.00 0.01 18 6 0.00 -0.00 0.01 -0.02 -0.00 0.02 0.02 -0.00 -0.01 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 24 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 25 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 26 6 -0.03 -0.00 0.04 -0.05 -0.00 0.07 0.04 -0.00 -0.04 27 6 0.02 -0.01 0.00 0.03 -0.02 0.00 -0.02 0.01 -0.01 28 6 0.00 0.01 -0.04 0.01 0.02 -0.06 -0.02 -0.01 0.04 29 6 -0.02 0.00 0.02 -0.04 0.01 0.03 0.02 -0.01 -0.01 30 6 0.02 -0.01 -0.01 0.03 -0.01 -0.02 -0.01 0.01 0.00 31 6 -0.00 0.01 -0.02 0.00 0.01 -0.02 -0.01 -0.00 0.01 32 1 -0.00 -0.01 0.01 -0.02 -0.07 0.07 -0.06 -0.22 0.23 33 1 0.01 0.01 -0.00 0.07 0.03 0.01 0.22 0.07 0.06 34 1 0.21 -0.11 -0.01 0.45 -0.23 -0.02 -0.41 0.19 0.01 35 1 -0.02 -0.01 0.06 0.07 0.09 -0.03 -0.07 -0.09 0.03 36 1 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 37 1 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 39 1 0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 0.01 40 1 -0.00 0.00 0.00 -0.02 0.02 0.00 0.03 -0.02 0.00 41 1 0.01 -0.01 0.03 0.02 -0.03 0.03 -0.03 0.02 0.01 42 1 0.05 -0.04 0.02 0.08 -0.06 0.03 -0.07 0.04 -0.01 43 1 -0.01 -0.01 0.04 -0.01 -0.02 0.06 -0.01 0.01 -0.00 44 1 -0.10 -0.08 0.16 -0.15 -0.10 0.30 0.10 0.16 0.14 45 1 -0.15 0.14 0.01 -0.36 0.22 0.02 -0.43 -0.31 -0.11 46 1 -0.30 -0.28 0.50 0.13 0.08 -0.33 -0.03 -0.01 0.13 47 1 0.22 -0.30 -0.09 -0.07 0.13 0.21 0.01 -0.04 -0.14 48 1 -0.43 0.29 0.05 0.37 -0.08 -0.01 -0.18 0.00 -0.00 112 113 114 A A A Frequencies -- 1528.6303 1544.0041 1572.9535 Red. masses -- 3.3259 3.6001 6.7750 Frc consts -- 4.5789 5.0567 9.8763 IR Inten -- 9.1269 256.7843 48.9624 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.04 0.02 0.02 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.00 0.00 0.00 4 8 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 6 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.03 0.05 0.00 -0.00 -0.00 -0.26 0.14 -0.21 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.01 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 11 6 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 13 6 -0.00 0.01 -0.02 0.03 -0.03 0.03 0.01 -0.01 0.03 14 6 0.00 -0.01 0.04 0.00 0.01 -0.01 -0.02 0.04 -0.09 15 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 16 6 -0.06 0.05 -0.11 -0.01 0.00 0.00 0.31 -0.21 0.37 17 6 -0.19 0.05 0.01 0.00 0.00 -0.00 -0.04 0.01 0.00 18 6 0.23 -0.06 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.06 19 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 0.03 -0.02 0.04 -0.00 0.00 -0.00 0.10 -0.06 0.05 21 6 0.00 0.01 -0.10 0.00 -0.00 0.00 0.01 -0.00 -0.03 22 6 -0.09 0.04 0.01 0.00 -0.00 0.00 -0.05 0.03 -0.02 23 6 0.07 -0.05 0.12 -0.00 0.00 -0.00 0.03 -0.03 0.13 24 6 0.03 -0.01 -0.11 -0.00 0.00 0.00 -0.01 0.02 -0.15 25 6 -0.15 0.08 -0.00 0.00 -0.00 -0.00 -0.09 0.04 0.04 26 6 -0.01 0.00 0.01 -0.11 0.11 -0.12 -0.00 -0.00 -0.01 27 6 0.00 -0.00 0.00 -0.06 -0.03 0.15 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.17 -0.06 -0.08 0.00 -0.00 0.01 29 6 -0.00 0.00 0.00 -0.06 0.07 -0.08 -0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.11 -0.03 0.20 -0.00 -0.00 0.01 31 6 0.00 -0.00 -0.00 0.20 -0.08 -0.08 -0.00 0.00 -0.00 32 1 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 33 1 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 34 1 0.12 -0.05 0.00 0.06 -0.03 0.00 -0.13 0.08 -0.01 35 1 0.01 -0.00 0.05 -0.07 -0.06 0.05 0.05 0.05 -0.31 36 1 0.13 -0.10 0.20 0.00 -0.00 -0.00 -0.08 0.02 -0.02 37 1 0.14 -0.10 0.28 -0.00 0.00 -0.00 0.07 -0.05 0.14 38 1 0.36 -0.19 0.08 -0.00 0.00 -0.00 0.21 -0.11 0.01 39 1 0.19 -0.13 0.31 -0.00 0.00 -0.00 0.15 -0.10 0.29 40 1 0.43 -0.22 0.08 -0.01 0.00 -0.00 0.25 -0.14 0.10 41 1 0.01 -0.00 -0.01 0.28 0.01 -0.38 -0.00 -0.00 0.00 42 1 0.01 -0.01 0.00 0.35 -0.14 -0.12 0.01 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.33 0.04 -0.49 0.01 -0.00 -0.01 44 1 -0.03 -0.03 0.02 -0.01 0.04 0.11 0.03 0.03 -0.04 45 1 0.00 0.07 0.02 -0.10 -0.00 -0.02 0.02 -0.09 -0.03 46 1 0.05 0.04 -0.07 -0.00 -0.00 0.01 -0.05 -0.04 0.12 47 1 -0.04 0.05 -0.04 0.01 -0.01 0.02 0.04 -0.06 0.06 48 1 0.02 -0.09 -0.02 0.01 0.03 0.01 -0.03 0.17 0.04 115 116 117 A A A Frequencies -- 1584.9484 1588.4155 1629.4212 Red. masses -- 4.5593 5.1355 7.4044 Frc consts -- 6.7481 7.6342 11.5827 IR Inten -- 78.8177 2.5170 0.4370 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.15 -0.09 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.07 -0.10 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.17 -0.11 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.08 0.04 -0.06 -0.08 0.03 -0.04 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.15 0.21 -0.16 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.29 0.18 -0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 12 6 0.04 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 0.01 0.07 -0.04 0.05 0.07 -0.04 0.06 17 6 0.00 -0.00 -0.00 -0.23 0.06 0.01 -0.09 0.02 0.02 18 6 -0.00 0.00 -0.00 0.34 -0.12 0.09 0.15 -0.04 -0.05 19 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.02 20 6 0.00 -0.00 0.00 -0.14 0.08 -0.18 -0.26 0.09 0.30 21 6 0.00 -0.00 -0.00 -0.01 -0.01 0.14 0.07 -0.01 -0.23 22 6 -0.00 0.00 -0.00 0.17 -0.08 -0.03 -0.20 0.09 0.10 23 6 0.00 -0.00 0.00 -0.15 0.08 -0.02 0.20 -0.07 -0.27 24 6 -0.00 0.00 -0.00 0.05 -0.03 0.09 -0.05 0.00 0.24 25 6 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.21 -0.09 -0.12 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.10 -0.39 0.39 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 33 1 -0.38 -0.38 0.23 -0.01 -0.01 0.00 -0.00 -0.00 0.00 34 1 0.01 -0.00 -0.00 0.05 -0.01 0.00 -0.00 0.00 -0.01 35 1 -0.00 -0.00 -0.01 0.02 0.02 -0.07 0.02 0.01 -0.07 36 1 -0.00 0.00 -0.00 0.16 -0.11 0.25 -0.03 -0.03 0.07 37 1 0.00 -0.00 0.01 -0.22 0.12 -0.39 0.22 -0.12 0.15 38 1 0.01 -0.00 0.00 -0.34 0.18 -0.11 0.23 -0.14 0.18 39 1 0.00 -0.00 0.01 -0.07 0.07 -0.29 -0.22 0.13 -0.21 40 1 0.01 -0.00 0.00 -0.19 0.10 -0.07 -0.22 0.13 -0.20 41 1 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.10 0.07 -0.05 0.00 -0.00 -0.01 0.00 0.00 -0.01 45 1 0.10 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.02 47 1 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 48 1 0.00 0.00 0.00 -0.00 0.03 0.01 -0.01 0.02 0.00 118 119 120 A A A Frequencies -- 1666.7849 1682.3859 1692.1082 Red. masses -- 7.6830 6.0225 8.0252 Frc consts -- 12.5759 10.0434 13.5382 IR Inten -- 13.2497 69.1076 5.7223 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 3 9 0.03 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.02 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.04 14 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 0.01 -0.02 0.01 -0.02 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.04 -0.02 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.14 0.09 -0.14 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.16 -0.10 0.25 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.24 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.12 -0.07 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.15 0.10 -0.24 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.25 -0.13 0.12 -0.00 0.00 -0.00 26 6 -0.31 0.17 -0.01 0.00 -0.00 -0.00 0.06 0.07 -0.24 27 6 0.19 -0.07 -0.08 -0.00 -0.00 0.00 -0.16 -0.07 0.35 28 6 -0.27 0.18 -0.07 0.00 0.00 -0.00 0.00 0.14 -0.32 29 6 0.39 -0.21 0.00 -0.00 0.00 0.00 -0.04 -0.04 0.15 30 6 -0.19 0.09 0.05 0.00 0.00 -0.00 0.14 0.07 -0.33 31 6 0.20 -0.16 0.12 -0.00 -0.00 0.00 0.01 -0.15 0.33 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.08 -0.04 0.01 -0.01 0.00 -0.00 -0.05 0.03 -0.00 35 1 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.01 0.02 -0.02 36 1 -0.00 -0.00 0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.05 0.06 -0.38 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.31 -0.16 -0.05 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.04 -0.05 0.35 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.16 0.05 0.00 -0.00 -0.00 41 1 0.00 -0.10 0.23 0.00 0.00 -0.00 0.28 -0.02 -0.30 42 1 -0.46 0.23 0.06 0.00 -0.00 0.00 -0.01 -0.07 0.18 43 1 -0.09 0.12 -0.17 -0.00 -0.00 0.00 -0.26 0.02 0.28 44 1 0.00 0.03 0.03 -0.00 -0.00 0.00 0.00 -0.01 -0.04 45 1 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 46 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2364.3925 3077.6072 3124.2732 Red. masses -- 12.6784 1.0350 1.0608 Frc consts -- 41.7595 5.7756 6.1009 IR Inten -- 120.8731 21.8878 10.2248 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.40 0.24 -0.35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.01 -0.04 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.55 -0.33 0.49 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.18 -0.14 0.05 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 42 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.49 0.39 -0.18 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.22 0.67 46 1 0.00 -0.00 -0.00 -0.43 0.29 -0.10 -0.02 0.01 -0.01 47 1 -0.00 -0.00 -0.00 0.50 0.34 -0.09 -0.01 -0.01 0.00 48 1 -0.00 0.00 -0.00 -0.02 -0.18 0.56 0.00 0.00 -0.01 124 125 126 A A A Frequencies -- 3129.1806 3163.8008 3178.0257 Red. masses -- 1.0835 1.1033 1.1030 Frc consts -- 6.2511 6.5069 6.5636 IR Inten -- 3.8447 24.0610 9.9583 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.06 0.05 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 15 6 0.01 -0.00 0.01 0.05 0.05 -0.06 -0.07 0.03 -0.04 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.75 -0.55 0.23 -0.02 0.01 -0.00 0.12 -0.10 0.04 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 44 1 0.11 -0.09 0.04 -0.00 0.00 -0.00 -0.01 0.01 -0.00 45 1 0.02 0.06 -0.18 -0.00 -0.00 0.00 0.00 0.01 -0.02 46 1 -0.11 0.07 -0.03 -0.05 0.05 -0.03 0.68 -0.46 0.15 47 1 -0.05 -0.04 0.01 -0.59 -0.40 0.10 0.24 0.18 -0.05 48 1 0.00 0.02 -0.05 -0.01 -0.20 0.65 -0.02 -0.12 0.40 127 128 129 A A A Frequencies -- 3189.9118 3220.2706 3229.8438 Red. masses -- 1.1073 1.0887 1.0894 Frc consts -- 6.6386 6.6520 6.6957 IR Inten -- 2.3552 5.3536 1.3460 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.04 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.03 0.03 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.03 0.03 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.04 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 35 1 0.02 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.73 -0.35 -0.35 -0.04 0.02 0.02 38 1 -0.00 0.00 0.00 -0.07 -0.01 0.45 0.00 0.00 -0.02 39 1 0.00 -0.00 -0.00 0.04 -0.02 -0.02 0.71 -0.32 -0.32 40 1 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.08 -0.01 0.52 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.56 -0.45 0.19 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.09 -0.20 0.63 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3235.5337 3238.6507 3245.3928 Red. masses -- 1.0894 1.0958 1.0954 Frc consts -- 6.7194 6.7720 6.7978 IR Inten -- 1.5544 3.9736 0.8221 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.04 -0.02 -0.01 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.08 -0.00 -0.00 0.01 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.02 25 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 26 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.02 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.05 0.04 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.38 0.18 0.18 0.04 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.13 -0.01 0.87 0.01 0.00 -0.09 39 1 0.00 -0.00 -0.00 -0.05 0.02 0.02 -0.44 0.20 0.20 40 1 0.00 -0.00 -0.00 -0.01 -0.00 0.09 -0.13 -0.02 0.83 41 1 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.07 0.19 -0.53 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.59 -0.47 0.32 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3248.8623 3266.0708 3286.3652 Red. masses -- 1.0967 1.0916 1.0966 Frc consts -- 6.8201 6.8603 6.9777 IR Inten -- 0.2472 9.4282 6.2288 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.00 -0.04 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.06 0.05 -0.04 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.01 0.02 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.04 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.03 0.44 33 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.14 -0.08 0.17 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.01 0.01 -0.00 0.71 -0.56 0.41 -0.00 0.00 -0.00 42 1 -0.11 -0.27 0.76 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 43 1 0.41 -0.33 0.22 -0.01 0.01 -0.01 -0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3294.2314 3294.7521 3600.6455 Red. masses -- 1.0954 1.1004 1.0670 Frc consts -- 7.0036 7.0380 8.1500 IR Inten -- 7.3148 0.2929 692.1873 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.06 5 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 0.02 -0.00 0.01 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.05 0.03 -0.06 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.05 0.01 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.21 -0.01 -0.11 -0.00 -0.00 -0.00 33 1 -0.00 0.00 -0.00 0.56 -0.35 0.71 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.13 -0.45 0.88 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.49 -0.18 0.85 -0.00 -0.00 0.00 -0.00 0.00 0.00 37 1 -0.03 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 45 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7732.68192******************** X 0.08322 0.97515 -0.20533 Y -0.51170 0.21862 0.83088 Z 0.85512 0.03593 0.51718 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01120 0.00354 0.00317 Rotational constants (GHZ): 0.23339 0.07386 0.06613 Zero-point vibrational energy 948524.2 (Joules/Mol) 226.70272 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.02 34.97 41.16 47.52 51.90 (Kelvin) 71.20 92.20 100.55 115.13 128.07 156.35 203.58 221.00 232.38 254.64 279.97 298.19 324.28 334.01 371.54 401.50 413.71 424.75 446.35 478.42 496.76 557.51 568.12 586.75 587.34 598.74 632.04 646.93 682.76 695.50 777.43 789.46 818.83 824.09 834.45 848.66 889.08 914.09 933.51 946.82 949.72 980.81 1008.84 1016.81 1037.90 1053.29 1066.30 1115.96 1122.64 1130.94 1135.25 1160.44 1194.33 1225.98 1233.23 1250.13 1267.37 1288.84 1294.87 1305.66 1344.62 1359.59 1387.12 1408.27 1410.88 1432.33 1445.02 1480.33 1493.79 1496.11 1524.68 1545.19 1578.15 1618.35 1628.30 1656.31 1665.37 1681.79 1705.18 1727.19 1747.94 1756.13 1786.10 1791.85 1797.54 1809.91 1831.55 1889.69 1911.34 1917.01 1922.01 1948.52 1980.41 1984.30 1990.92 2002.30 2014.64 2030.85 2059.14 2091.78 2104.00 2128.23 2151.57 2158.30 2164.86 2174.79 2199.36 2221.48 2263.13 2280.39 2285.38 2344.37 2398.13 2420.58 2434.57 3401.83 4427.99 4495.13 4502.19 4552.00 4572.47 4589.57 4633.25 4647.02 4655.21 4659.70 4669.40 4674.39 4699.15 4728.35 4739.66 4740.41 5180.53 Zero-point correction= 0.361274 (Hartree/Particle) Thermal correction to Energy= 0.387535 Thermal correction to Enthalpy= 0.388479 Thermal correction to Gibbs Free Energy= 0.301514 Sum of electronic and zero-point Energies= -1793.892860 Sum of electronic and thermal Energies= -1793.866599 Sum of electronic and thermal Enthalpies= -1793.865655 Sum of electronic and thermal Free Energies= -1793.952620 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.182 100.757 183.033 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.887 Vibrational 241.404 94.796 102.032 Vibration 1 0.593 1.986 7.258 Vibration 2 0.593 1.985 6.247 Vibration 3 0.593 1.984 5.924 Vibration 4 0.594 1.983 5.639 Vibration 5 0.594 1.982 5.464 Vibration 6 0.595 1.978 4.838 Vibration 7 0.597 1.971 4.327 Vibration 8 0.598 1.968 4.156 Vibration 9 0.600 1.963 3.890 Vibration 10 0.602 1.957 3.682 Vibration 11 0.606 1.942 3.293 Vibration 12 0.615 1.912 2.784 Vibration 13 0.619 1.899 2.627 Vibration 14 0.622 1.890 2.532 Vibration 15 0.628 1.871 2.360 Vibration 16 0.635 1.847 2.184 Vibration 17 0.641 1.830 2.068 Vibration 18 0.650 1.802 1.915 Vibration 19 0.653 1.792 1.862 Vibration 20 0.667 1.749 1.674 Vibration 21 0.679 1.712 1.539 Vibration 22 0.685 1.697 1.488 Vibration 23 0.689 1.683 1.444 Vibration 24 0.699 1.654 1.361 Vibration 25 0.714 1.611 1.248 Vibration 26 0.724 1.585 1.188 Vibration 27 0.756 1.497 1.010 Vibration 28 0.762 1.481 0.982 Vibration 29 0.772 1.453 0.934 Vibration 30 0.773 1.452 0.933 Vibration 31 0.779 1.435 0.905 Vibration 32 0.799 1.385 0.829 Vibration 33 0.809 1.362 0.797 Vibration 34 0.831 1.307 0.725 Vibration 35 0.840 1.287 0.701 Vibration 36 0.895 1.161 0.565 Vibration 37 0.904 1.143 0.547 Vibration 38 0.925 1.098 0.506 Vibration 39 0.929 1.090 0.499 Vibration 40 0.937 1.075 0.485 Vibration 41 0.947 1.053 0.467 Vibration 42 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.205734-138 -138.686693 -319.337912 Total V=0 0.307299D+28 27.487562 63.292449 Vib (Bot) 0.222820-154 -154.652045 -356.099493 Vib (Bot) 1 0.141828D+02 1.151761 2.652029 Vib (Bot) 2 0.852071D+01 0.930476 2.142500 Vib (Bot) 3 0.723802D+01 0.859620 1.979348 Vib (Bot) 4 0.626774D+01 0.797111 1.835415 Vib (Bot) 5 0.573772D+01 0.758739 1.747062 Vib (Bot) 6 0.417779D+01 0.620947 1.429783 Vib (Bot) 7 0.322074D+01 0.507955 1.169610 Vib (Bot) 8 0.295104D+01 0.469976 1.082159 Vib (Bot) 9 0.257364D+01 0.410547 0.945320 Vib (Bot) 10 0.231027D+01 0.363662 0.837364 Vib (Bot) 11 0.188527D+01 0.275373 0.634070 Vib (Bot) 12 0.143648D+01 0.157301 0.362198 Vib (Bot) 13 0.131868D+01 0.120141 0.276635 Vib (Bot) 14 0.125110D+01 0.097290 0.224019 Vib (Bot) 15 0.113600D+01 0.055380 0.127516 Vib (Bot) 16 0.102679D+01 0.011482 0.026438 Vib (Bot) 17 0.959390D+00 -0.018005 -0.041457 Vib (Bot) 18 0.875611D+00 -0.057689 -0.132833 Vib (Bot) 19 0.847612D+00 -0.071803 -0.165333 Vib (Bot) 20 0.752799D+00 -0.123321 -0.283957 Vib (Bot) 21 0.689309D+00 -0.161586 -0.372065 Vib (Bot) 22 0.665945D+00 -0.176562 -0.406549 Vib (Bot) 23 0.645920D+00 -0.189821 -0.437079 Vib (Bot) 24 0.609439D+00 -0.215070 -0.495216 Vib (Bot) 25 0.561041D+00 -0.251005 -0.577961 Vib (Bot) 26 0.535999D+00 -0.270836 -0.623622 Vib (Bot) 27 0.464151D+00 -0.333341 -0.767546 Vib (Bot) 28 0.453079D+00 -0.343826 -0.791689 Vib (Bot) 29 0.434541D+00 -0.361969 -0.833464 Vib (Bot) 30 0.433970D+00 -0.362540 -0.834780 Vib (Bot) 31 0.423182D+00 -0.373473 -0.859954 Vib (Bot) 32 0.393748D+00 -0.404782 -0.932045 Vib (Bot) 33 0.381504D+00 -0.418501 -0.963634 Vib (Bot) 34 0.354083D+00 -0.450895 -1.038224 Vib (Bot) 35 0.344971D+00 -0.462218 -1.064296 Vib (Bot) 36 0.293118D+00 -0.532957 -1.227178 Vib (Bot) 37 0.286362D+00 -0.543085 -1.250499 Vib (Bot) 38 0.270664D+00 -0.567569 -1.306875 Vib (Bot) 39 0.267964D+00 -0.571923 -1.316901 Vib (Bot) 40 0.262750D+00 -0.580457 -1.336553 Vib (Bot) 41 0.255787D+00 -0.592122 -1.363412 Vib (Bot) 42 0.237172D+00 -0.624937 -1.438971 Vib (V=0) 0.332820D+12 11.522210 26.530869 Vib (V=0) 1 0.146916D+02 1.167069 2.687275 Vib (V=0) 2 0.903537D+01 0.955946 2.201147 Vib (V=0) 3 0.775527D+01 0.889597 2.048373 Vib (V=0) 4 0.678765D+01 0.831719 1.915105 Vib (V=0) 5 0.625946D+01 0.796537 1.834094 Vib (V=0) 6 0.470761D+01 0.672800 1.549180 Vib (V=0) 7 0.375932D+01 0.575109 1.324237 Vib (V=0) 8 0.349310D+01 0.543211 1.250790 Vib (V=0) 9 0.312176D+01 0.494399 1.138396 Vib (V=0) 10 0.286376D+01 0.456936 1.052134 Vib (V=0) 11 0.245045D+01 0.389245 0.896270 Vib (V=0) 12 0.202101D+01 0.305569 0.703600 Vib (V=0) 13 0.191029D+01 0.281100 0.647257 Vib (V=0) 14 0.184731D+01 0.266539 0.613730 Vib (V=0) 15 0.174117D+01 0.240841 0.554557 Vib (V=0) 16 0.164206D+01 0.215389 0.495951 Vib (V=0) 17 0.158186D+01 0.199169 0.458604 Vib (V=0) 18 0.150831D+01 0.178491 0.410992 Vib (V=0) 19 0.148410D+01 0.171462 0.394806 Vib (V=0) 20 0.140372D+01 0.147280 0.339125 Vib (V=0) 21 0.135156D+01 0.130834 0.301256 Vib (V=0) 22 0.133276D+01 0.124751 0.287249 Vib (V=0) 23 0.131683D+01 0.119530 0.275228 Vib (V=0) 24 0.128830D+01 0.110017 0.253323 Vib (V=0) 25 0.125151D+01 0.097434 0.224351 Vib (V=0) 26 0.123300D+01 0.090965 0.209454 Vib (V=0) 27 0.118223D+01 0.072701 0.167401 Vib (V=0) 28 0.117474D+01 0.069943 0.161051 Vib (V=0) 29 0.116244D+01 0.065370 0.150521 Vib (V=0) 30 0.116206D+01 0.065230 0.150198 Vib (V=0) 31 0.115504D+01 0.062599 0.144138 Vib (V=0) 32 0.113643D+01 0.055541 0.127888 Vib (V=0) 33 0.112892D+01 0.052665 0.121265 Vib (V=0) 34 0.111268D+01 0.046370 0.106770 Vib (V=0) 35 0.110746D+01 0.044327 0.102067 Vib (V=0) 36 0.107958D+01 0.033257 0.076576 Vib (V=0) 37 0.107620D+01 0.031892 0.073434 Vib (V=0) 38 0.106856D+01 0.028798 0.066311 Vib (V=0) 39 0.106728D+01 0.028278 0.065112 Vib (V=0) 40 0.106483D+01 0.027282 0.062819 Vib (V=0) 41 0.106163D+01 0.025973 0.059804 Vib (V=0) 42 0.105340D+01 0.022593 0.052022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.257045D+08 7.410008 17.062175 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000289 -0.000003276 -0.000002185 2 9 -0.000000409 -0.000001521 -0.000000979 3 9 0.000002543 0.000003131 0.000001544 4 8 0.000000761 0.000000890 0.000000379 5 7 -0.000002141 0.000000800 0.000001070 6 7 -0.000002409 0.000001427 0.000001643 7 7 -0.000002896 0.000002418 0.000002421 8 7 0.000000409 -0.000000994 -0.000000829 9 7 -0.000000224 0.000001650 0.000001246 10 6 -0.000002891 0.000002448 0.000002405 11 6 -0.000002422 0.000001297 0.000001529 12 6 -0.000001507 -0.000000354 0.000000135 13 6 0.000000162 -0.000000112 -0.000000142 14 6 0.000000888 -0.000001271 -0.000001157 15 6 0.000002580 -0.000001074 -0.000001397 16 6 0.000000418 -0.000001766 -0.000001335 17 6 -0.000000532 -0.000002896 -0.000001906 18 6 -0.000000151 -0.000001621 -0.000001038 19 6 -0.000000306 0.000001157 0.000000762 20 6 -0.000000158 -0.000000927 -0.000000614 21 6 -0.000000988 -0.000001424 -0.000000722 22 6 -0.000001008 -0.000000778 -0.000000268 23 6 -0.000000184 0.000000415 0.000000353 24 6 0.000000660 0.000000920 0.000000524 25 6 0.000000671 0.000000243 0.000000029 26 6 0.000000708 0.000000364 0.000000107 27 6 0.000001414 0.000001557 0.000000740 28 6 0.000001786 0.000001988 0.000000932 29 6 0.000001468 0.000001245 0.000000505 30 6 0.000000718 0.000000054 -0.000000150 31 6 0.000000393 -0.000000384 -0.000000379 32 1 -0.000003224 0.000003177 0.000003035 33 1 -0.000002285 0.000000943 0.000001238 34 1 0.000000567 0.000000498 0.000000235 35 1 0.000000461 -0.000002050 -0.000001514 36 1 -0.000000930 -0.000003569 -0.000002274 37 1 -0.000001662 -0.000002346 -0.000001204 38 1 -0.000001689 -0.000001154 -0.000000397 39 1 0.000001260 0.000001866 0.000000973 40 1 0.000001320 0.000000654 0.000000115 41 1 0.000001708 0.000002149 0.000001066 42 1 0.000001778 0.000001609 0.000000675 43 1 0.000000436 -0.000000564 -0.000000504 44 1 -0.000001903 -0.000001046 -0.000000231 45 1 -0.000001837 -0.000000721 -0.000000049 46 1 0.000002981 -0.000000327 -0.000000979 47 1 0.000003014 -0.000001915 -0.000002100 48 1 0.000002940 -0.000000809 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003569 RMS 0.000001507 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000082 RMS 0.000000015 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00218 0.00263 0.00293 0.00366 0.00463 Eigenvalues --- 0.00790 0.00844 0.00920 0.01422 0.01449 Eigenvalues --- 0.01569 0.01679 0.01729 0.01748 0.01831 Eigenvalues --- 0.01888 0.02011 0.02183 0.02224 0.02326 Eigenvalues --- 0.02333 0.02348 0.02395 0.02496 0.02527 Eigenvalues --- 0.02666 0.02728 0.02821 0.02845 0.03333 Eigenvalues --- 0.03738 0.03774 0.03802 0.04364 0.04413 Eigenvalues --- 0.04588 0.04613 0.04751 0.04957 0.05230 Eigenvalues --- 0.05557 0.05870 0.06536 0.06550 0.07345 Eigenvalues --- 0.07771 0.07892 0.08220 0.08305 0.09635 Eigenvalues --- 0.10428 0.10678 0.11095 0.11546 0.11568 Eigenvalues --- 0.11778 0.11956 0.11980 0.12049 0.12314 Eigenvalues --- 0.12812 0.13869 0.15071 0.15492 0.16086 Eigenvalues --- 0.16912 0.17202 0.17711 0.17759 0.17975 Eigenvalues --- 0.18458 0.18569 0.19039 0.19392 0.19640 Eigenvalues --- 0.19857 0.20728 0.20935 0.21344 0.22737 Eigenvalues --- 0.23098 0.23290 0.23627 0.24618 0.25116 Eigenvalues --- 0.26449 0.27256 0.28335 0.28823 0.30213 Eigenvalues --- 0.30594 0.31367 0.31662 0.32084 0.34458 Eigenvalues --- 0.34777 0.34961 0.35241 0.35310 0.35384 Eigenvalues --- 0.35399 0.35920 0.36616 0.36725 0.36758 Eigenvalues --- 0.36927 0.36984 0.37198 0.37358 0.37887 Eigenvalues --- 0.38029 0.38077 0.38230 0.38594 0.38697 Eigenvalues --- 0.40505 0.41008 0.42768 0.43350 0.43382 Eigenvalues --- 0.43471 0.44360 0.45019 0.47267 0.47442 Eigenvalues --- 0.48197 0.48235 0.48755 0.48913 0.48933 Eigenvalues --- 0.50463 0.51927 0.52613 0.53174 0.53628 Eigenvalues --- 0.59062 0.62667 1.26116 Angle between quadratic step and forces= 72.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28276 0.00000 0.00000 0.00000 0.00000 3.28276 R2 3.24256 -0.00000 0.00000 -0.00000 -0.00000 3.24256 R3 2.56448 0.00000 0.00000 0.00000 0.00000 2.56448 R4 2.53967 0.00000 0.00000 0.00000 0.00000 2.53967 R5 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R6 1.84606 0.00000 0.00000 0.00000 0.00000 1.84606 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.54401 -0.00000 0.00000 -0.00000 -0.00000 2.54401 R9 2.72206 0.00000 0.00000 0.00000 0.00000 2.72206 R10 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R11 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R12 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R13 2.46291 0.00000 0.00000 -0.00000 -0.00000 2.46291 R14 2.60019 0.00000 0.00000 0.00000 0.00000 2.60019 R15 2.19757 0.00000 0.00000 0.00000 0.00000 2.19757 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.93750 0.00000 0.00000 0.00000 0.00000 2.93750 R19 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R20 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R21 2.95414 0.00000 0.00000 -0.00000 -0.00000 2.95414 R22 2.87280 -0.00000 0.00000 -0.00000 -0.00000 2.87280 R23 2.89682 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83773 0.00000 0.00000 0.00000 0.00000 2.83773 R25 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 R26 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59167 -0.00000 0.00000 -0.00000 -0.00000 2.59167 R30 2.04266 -0.00000 0.00000 -0.00000 -0.00000 2.04266 R31 2.77220 0.00000 0.00000 0.00000 0.00000 2.77220 R32 2.70159 -0.00000 0.00000 -0.00000 -0.00000 2.70159 R33 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R34 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05159 -0.00000 0.00000 -0.00000 -0.00000 2.05159 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R39 2.64872 -0.00000 0.00000 -0.00000 -0.00000 2.64872 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63540 R44 2.63899 0.00000 0.00000 -0.00000 -0.00000 2.63899 R45 2.62241 -0.00000 0.00000 0.00000 0.00000 2.62241 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62306 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61978 -0.00000 0.00000 -0.00000 -0.00000 2.61978 R51 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56360 0.00000 0.00000 -0.00000 -0.00000 1.56360 A2 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A3 1.91563 0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A5 2.25571 0.00000 0.00000 -0.00000 -0.00000 2.25571 A6 1.78470 -0.00000 0.00000 -0.00000 -0.00000 1.78470 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A9 2.01258 0.00000 0.00000 0.00000 0.00000 2.01258 A10 2.12078 -0.00000 0.00000 -0.00000 -0.00000 2.12078 A11 2.14980 -0.00000 0.00000 0.00000 0.00000 2.14980 A12 1.92779 0.00000 0.00000 0.00000 0.00000 1.92779 A13 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A14 2.21162 0.00000 0.00000 0.00000 0.00000 2.21162 A15 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A16 1.90727 0.00000 0.00000 -0.00000 -0.00000 1.90727 A17 1.86244 0.00000 0.00000 0.00000 0.00000 1.86244 A18 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A19 1.91830 0.00000 0.00000 -0.00000 -0.00000 1.91830 A20 1.89895 -0.00000 0.00000 0.00000 0.00000 1.89895 A21 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A22 1.92993 -0.00000 0.00000 -0.00000 -0.00000 1.92993 A23 1.87128 -0.00000 0.00000 -0.00000 -0.00000 1.87128 A24 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A25 1.90099 -0.00000 0.00000 0.00000 0.00000 1.90099 A26 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A27 1.93818 -0.00000 0.00000 0.00000 0.00000 1.93818 A28 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91477 -0.00000 0.00000 -0.00000 -0.00000 1.91477 A31 1.91048 0.00000 0.00000 -0.00000 -0.00000 1.91048 A32 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A33 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A34 1.93110 -0.00000 0.00000 -0.00000 -0.00000 1.93110 A35 1.92768 -0.00000 0.00000 -0.00000 -0.00000 1.92768 A36 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89307 0.00000 0.00000 0.00000 0.00000 1.89307 A38 1.89331 0.00000 0.00000 -0.00000 -0.00000 1.89331 A39 1.98143 -0.00000 0.00000 -0.00000 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0.03027 D103 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D104 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D105 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D106 3.09919 0.00000 0.00000 0.00000 0.00000 3.09919 D107 -3.13154 0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D110 0.00108 0.00000 0.00000 -0.00000 -0.00000 0.00108 D111 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D112 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D113 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D114 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D115 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D116 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D117 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D118 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D119 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D120 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D121 3.13145 -0.00000 0.00000 0.00000 0.00000 3.13145 D122 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.520966D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7372 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7159 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3571 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3439 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4029 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9769 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3489 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3462 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4405 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3213 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3581 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3201 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3033 -DE/DX = 0.0 ! ! R14 R(8,18) 1.376 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1629 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0808 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5545 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0909 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0913 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5633 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5202 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5329 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5017 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0934 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0922 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0932 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0931 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3715 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0809 -DE/DX = 0.0 ! ! R31 R(18,20) 1.467 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4296 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4027 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4024 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0857 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4026 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0852 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4016 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3867 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0852 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0847 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3946 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3965 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3877 -DE/DX = 0.0 ! ! R46 R(27,41) 1.083 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3881 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3918 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0847 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3863 -DE/DX = 0.0 ! ! R51 R(30,43) 1.085 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5876 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3147 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7574 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.7327 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2428 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.2555 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2163 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.4492 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.3123 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5118 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1744 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4543 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8282 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7167 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.2844 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.2786 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.71 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7433 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9104 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.8017 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.9398 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5771 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2166 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5658 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.919 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5809 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0494 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.6944 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.2886 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7085 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4623 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.5885 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.9629 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.6438 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4482 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7856 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.465 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4787 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5278 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.2967 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.1755 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3877 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.886 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7065 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0416 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3702 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5841 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2606 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.707 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.0324 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7408 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1379 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1101 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7252 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.5016 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7704 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9047 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0517 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0434 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7455 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7876 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4667 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7092 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2449 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0445 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2628 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4451 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.25 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9869 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5363 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4742 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.7349 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9881 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.2769 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2919 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1998 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5082 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2843 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.496 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2197 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4143 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6727 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.91 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9306 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1127 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.002 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) -179.987 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4529 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.0596 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.2578 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.8546 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.4804 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5724 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.162 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.6983 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.6119 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.6915 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.6187 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.2156 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.172 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.6881 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 83.2051 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -39.4073 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -156.8911 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2845 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2781 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.114 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6685 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4796 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.8455 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4613 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5277 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.832 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8545 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.5456 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.2629 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.6599 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.3105 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.9721 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.1051 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.443 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.2743 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.3515 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.0559 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.3805 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.2675 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.6102 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.9534 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.3986 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.5431 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.0205 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.6685 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -2.305 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8798 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.6175 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9573 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.9284 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4968 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.4443 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.641 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.23 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.984 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.2128 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.3418 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.9569 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.8463 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2827 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.9251 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.0629 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.8361 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1759 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.7592 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2288 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8124 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9327 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.5516 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.7033 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5564 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.3657 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.2244 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.8535 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3786 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.847 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6988 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.0756 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5729 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0015 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5033 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9223 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3959 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.7957 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.391 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 1.0088 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9113 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.109 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.507 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.2953 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8966 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0651 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3014 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8671 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0089 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5799 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8214 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2504 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.6841 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.7342 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0139 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.4322 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.7799 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.5704 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4238 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0735 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9308 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0617 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.518 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.3511 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9468 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0236 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.078 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8452 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0186 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9868 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9035 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0647 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4186 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0576 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5503 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.402527D+01 0.102312D+02 0.341277D+02 x -0.387944D+01 -0.986055D+01 -0.328913D+02 y 0.182827D+00 0.464700D+00 0.155007D+01 z -0.105798D+01 -0.268912D+01 -0.896993D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.324911D+03 0.481469D+02 0.535706D+02 aniso 0.245139D+03 0.363259D+02 0.404180D+02 xx 0.354821D+03 0.525790D+02 0.585020D+02 yx -0.579345D+02 -0.858501D+01 -0.955211D+01 yy 0.228796D+03 0.339041D+02 0.377234D+02 zx 0.399400D+02 0.591849D+01 0.658521D+01 zy -0.884393D+02 -0.131054D+02 -0.145817D+02 zz 0.391117D+03 0.579575D+02 0.644865D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.16765598 -15.42502504 2.81596061 9 -5.45592082 -20.46261515 3.23221220 9 1.77769104 -18.10541579 -3.64936831 8 -7.09009652 -16.29465753 -3.41458991 7 -8.02889747 -21.52713605 -3.56173246 7 -9.11733979 -21.11942817 -5.83039141 7 -5.99029316 -24.01992340 -6.16181631 7 -11.56899683 -14.41049611 -1.62391932 7 -19.53048045 -9.35639316 -12.50330014 6 -7.83437580 -22.66039374 -7.31840033 6 -6.16503058 -23.24241402 -3.79796065 6 -8.74686781 -20.05252101 -1.38926231 6 -7.07963188 -17.64743605 -1.13471217 6 -8.09562304 -15.96853162 1.07344753 6 -6.48358982 -13.58303886 1.39338081 6 -10.79001918 -15.24099776 0.55997553 6 -15.29179769 -14.31045633 0.63423303 6 -14.11610460 -13.88794331 -1.63644106 6 -18.61391604 -10.13272446 -10.66305150 6 -15.29809850 -12.93962069 -3.95778798 6 -17.92849317 -12.98852085 -4.28105445 6 -19.02527504 -12.06505422 -6.47255537 6 -17.49038324 -11.08396809 -8.39779700 6 -14.85828277 -11.04349591 -8.10436384 6 -13.78145353 -11.96552897 -5.90046713 6 -4.36586873 -18.44429253 -0.63125745 6 -2.46917502 -17.87094174 -2.36882365 6 -0.01216386 -18.68231661 -1.94246640 6 0.65601319 -20.07073864 0.18033021 6 -1.21971966 -20.65466877 1.92922250 6 -3.67186920 -19.83929504 1.49866957 1 -8.25567116 -22.81688816 -9.31188608 1 -5.01924360 -23.85643238 -2.22276280 1 -8.77228436 -15.54991710 -3.56797465 1 -8.03375036 -17.07985115 2.81432982 1 -17.24412757 -13.98826572 1.14122506 1 -19.13066067 -13.78915339 -2.82407483 1 -21.06074532 -12.11220377 -6.71756451 1 -13.67785612 -10.28633333 -9.60074295 1 -11.74635930 -11.92680723 -5.65834777 1 -2.93316225 -16.80724800 -4.05450065 1 2.59581601 -20.67656644 0.44751680 1 -0.80686064 -21.73481867 3.62233354 1 -8.60607375 -21.22105028 0.30326282 1 -10.71879538 -19.51435540 -1.66326302 1 -6.45166054 -12.51229565 -0.37083873 1 -7.25086285 -12.38053088 2.88758287 1 -4.54214755 -14.08513059 1.88920996 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.402527D+01 0.102312D+02 0.341277D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.402527D+01 0.102312D+02 0.341277D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.324911D+03 0.481469D+02 0.535706D+02 aniso 0.245139D+03 0.363259D+02 0.404180D+02 xx 0.372870D+03 0.552536D+02 0.614779D+02 yx -0.627857D+02 -0.930388D+01 -0.103520D+02 yy 0.217378D+03 0.322120D+02 0.358407D+02 zx 0.492347D+02 0.729582D+01 0.811770D+01 zy -0.704175D+02 -0.104348D+02 -0.116103D+02 zz 0.384486D+03 0.569750D+02 0.633933D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\21-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq\\gaussian input\\0,1\S,-2.9960326913,7.97538292 89,6.6946625906\F,-2.0366567556,10.7882682967,2.824817452\F,2.44209833 92,9.5102173733,0.036109796\O,1.0480935198,8.3965503504,4.482556526\N, 1.0877316043,11.1401782905,5.107579295\N,2.0849540814,10.8502879973,5. 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vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 3 hours 56 minutes 33.1 seconds. Elapsed time: 0 days 0 hours 59 minutes 13.9 seconds. File lengths (MBytes): RWF= 1790 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 21 15:30:33 2024.